data_2els_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 2els _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.559 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 52.2 m-85 . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.904 0.383 . . . . 0.0 110.852 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 2.7 m -101.03 145.18 29.05 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.158 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 t -99.29 118.45 36.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.897 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -78.66 10.14 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.919 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.404 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 14.6 m-85 -103.36 -41.4 6.03 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.95 -179.848 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -131.35 13.16 5.06 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.851 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 50.62 48.72 22.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.881 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 43.4 tttm -113.62 136.81 52.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.914 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.436 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.43 157.91 3.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.116 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -137.23 175.85 9.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.932 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 21.8 mmmt -90.6 -50.98 5.62 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.872 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -114.36 168.69 9.63 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.89 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.559 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.6 ttpt -65.69 -57.6 7.69 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.909 179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.419 ' CD2' ' H ' ' A' ' 24' ' ' SER . 3.5 p-80 -45.95 -44.3 14.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.877 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.419 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.1 t -45.7 -48.45 15.1 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.862 -179.768 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 32.2 tp -70.55 -55.9 7.81 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.949 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -43.75 -45.39 7.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.935 179.91 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.77 -36.53 83.8 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.135 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.0 t60 -64.74 -43.97 91.65 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.5 mt -46.73 -20.52 0.14 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 89.8 mtt-85 -54.59 -46.49 73.79 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.838 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -69.15 -18.55 22.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.141 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.404 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 14.7 m-70 . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.863 179.866 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.524 ' CE2' ' HB2' ' A' ' 22' ' ' LYS . 23.6 m-85 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.926 0.393 . . . . 0.0 110.871 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.5 m -90.23 147.71 23.37 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.149 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -102.18 121.11 41.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.885 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.402 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 10.1 pt-20 -84.64 30.27 0.57 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.919 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.568 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.7 m-85 -125.44 -38.41 2.27 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.939 -179.851 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.2 p -134.53 7.73 3.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.865 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m120 61.74 32.08 18.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.7 tttt -100.55 130.34 46.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.495 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.6 m -98.08 159.83 3.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.136 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.6 m-85 -138.75 176.29 8.82 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.898 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.5 mttp -97.59 -38.95 9.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.93 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -115.95 144.95 43.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.912 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.524 ' HB2' ' CE2' ' A' ' 10' ' ' PHE . 13.9 ttpt -56.34 -55.08 37.82 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.879 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CG ' ' N ' ' A' ' 24' ' ' SER . 21.6 p80 -49.51 -45.97 47.86 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.816 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.98 -49.43 40.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.858 -179.797 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.441 HD13 ' CE1' ' A' ' 19' ' ' PHE . 15.0 tp -68.73 -49.46 58.64 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.894 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 88.9 mm-40 -50.09 -44.55 52.03 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.911 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.67 -36.6 84.78 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.079 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.439 ' O ' ' N ' ' A' ' 30' ' ' ARG . 13.1 t60 -61.97 -49.53 75.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.874 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.4 mt -41.56 -24.29 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.881 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' HIS . 46.8 mtp180 -51.1 -43.29 61.07 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.85 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.433 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -70.99 -23.81 23.93 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.146 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.568 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.8 m-70 . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 179.887 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.912 0.387 . . . . 0.0 110.858 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.54 147.86 24.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.096 -179.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.1 t -101.16 121.7 42.31 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.916 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.6 pt-20 -84.66 30.3 0.57 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.559 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 28.4 m-85 -125.01 -42.44 2.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.936 -179.886 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.5 p -130.66 8.15 4.9 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.8 m-80 62.05 31.88 17.76 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.911 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 31.1 tttp -101.22 132.57 46.66 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.912 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.4 m -98.99 163.43 2.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.13 179.846 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.483 ' CE1' HD13 ' A' ' 25' ' ' LEU . 6.7 m-85 -138.86 176.11 8.98 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.878 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.1 mmmt -88.87 -48.9 7.14 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -113.53 169.28 9.08 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.1 ttpm? -66.76 -64.5 0.84 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.92 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.5 p-80 -41.94 -45.17 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.881 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.02 -53.51 6.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.831 -179.777 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.483 HD13 ' CE1' ' A' ' 19' ' ' PHE . 18.2 tp -67.79 -53.12 29.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.877 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -44.22 -46.21 8.84 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.891 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.7 -38.69 91.87 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.096 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 18.7 t60 -60.79 -46.26 91.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.861 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.7 mt -46.39 -20.8 0.13 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.935 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 53.6 mtm180 -53.16 -43.06 66.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.835 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -73.07 -21.18 19.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.136 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.559 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.4 m-70 . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.895 179.84 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.557 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 30.8 m-85 . . . . . 0 C--O 1.232 0.155 0 CA-C-O 120.865 0.364 . . . . 0.0 110.87 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.4 m -90.08 149.11 22.63 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.9 t -102.26 122.14 43.63 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.907 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -84.67 29.61 0.6 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.927 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.486 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 19.2 m-85 -124.74 -39.95 2.24 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.929 -179.86 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.0 p -134.46 11.06 3.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.913 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.1 m-80 59.25 31.42 21.17 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.892 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 34.6 ttmt -97.58 129.55 44.7 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.901 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.459 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -98.91 161.54 3.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.135 179.877 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -138.87 176.28 8.83 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.908 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.4 mmpt? -87.52 -47.4 8.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.414 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 4.6 m-85 -116.89 167.15 11.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.91 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.557 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 7.8 ttpm? -63.99 -61.4 2.3 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.414 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.9 p-80 -42.16 -42.24 2.93 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.886 179.867 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 t -50.12 -48.36 53.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.861 -179.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 24.8 tp -70.58 -58.7 3.41 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.932 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.0 mm-40 -43.59 -43.81 5.87 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.86 81.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.114 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 30' ' ' ARG . 19.6 t60 -62.78 -48.76 77.75 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.913 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.2 mt -41.54 -24.77 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.915 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 13.7 mtp180 -50.49 -44.52 55.92 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.885 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.419 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -69.88 -23.29 25.46 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.14 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.486 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 . . . . . 0 C--N 1.329 -0.287 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.908 179.875 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.509 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 64.8 m-85 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.953 0.406 . . . . 0.0 110.936 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.3 m -98.69 145.34 26.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.132 -0.486 . . . . 0.0 111.174 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.73 120.75 37.64 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.867 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -79.7 11.89 2.92 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.903 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.417 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 12.6 m-85 -107.6 -44.24 4.32 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.928 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -124.94 9.29 8.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.926 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 54.47 40.48 31.84 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.875 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -106.9 135.77 47.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.881 179.912 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.2 m -100.84 158.59 4.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.146 179.872 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.473 ' CE1' HD12 ' A' ' 25' ' ' LEU . 4.2 m-85 -137.46 176.3 8.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.872 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . 0.425 ' HA ' ' CE ' ' A' ' 20' ' ' LYS . 3.1 mmpt? -95.26 -48.47 5.89 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.892 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -113.66 143.23 44.94 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.908 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.509 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 32.7 tttm -45.99 -61.09 1.9 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.895 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.442 ' CG ' ' N ' ' A' ' 24' ' ' SER . 20.6 p80 -43.09 -44.38 4.87 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.897 179.882 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.442 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.1 t -47.3 -49.86 22.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.805 -179.805 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.473 HD12 ' CE1' ' A' ' 19' ' ' PHE . 15.6 tp -72.48 -53.0 13.33 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.948 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.4 mm100 -44.62 -46.98 10.39 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.35 -38.1 89.83 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.1 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 14.9 t60 -62.95 -44.07 97.07 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.852 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.8 mt -47.33 -20.08 0.19 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.857 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 29.6 mtp85 -54.49 -47.15 73.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.894 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.91 -20.78 26.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.147 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.417 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 16.4 m-70 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.821 179.904 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.422 ' CZ ' ' HE3' ' A' ' 22' ' ' LYS . 30.3 m-85 . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.935 0.398 . . . . 0.0 110.888 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.0 m -87.66 145.4 26.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.195 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 33.8 t -97.66 123.52 41.61 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.899 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 pt-20 -84.68 28.76 0.65 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.857 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.535 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 29.3 m-85 -124.71 -40.29 2.21 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.947 -179.879 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 22.9 p -132.79 8.51 4.15 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.859 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 61.15 30.5 19.39 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.894 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.441 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 43.6 tttm -96.88 133.16 41.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.919 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.449 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.38 156.41 3.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.126 179.875 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -135.09 176.3 8.79 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.889 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.1 mttt -95.83 -44.93 7.19 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.884 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 47.3 m-85 -111.44 153.91 25.44 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.91 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.422 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 26.8 ttmt -60.81 -62.1 2.11 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.905 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 23.4 p80 -44.86 -44.86 9.9 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.845 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -45.58 -52.48 10.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.875 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.46 ' CD1' HD23 ' A' ' 29' ' ' LEU . 15.2 tp -69.64 -52.22 27.79 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.912 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 30.3 mm100 -44.26 -44.85 8.25 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.897 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.49 -32.89 73.19 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.139 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.8 t60 -66.68 -42.02 87.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.46 HD23 ' CD1' ' A' ' 25' ' ' LEU . 18.6 mt -50.6 -20.0 1.07 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.895 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 32.2 mtp85 -53.59 -48.83 68.87 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.868 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.77 -17.33 22.29 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.088 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.535 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.5 m-70 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.843 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.884 0.373 . . . . 0.0 110.897 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.44 144.73 26.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.19 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -96.99 121.48 38.91 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.879 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -84.65 29.82 0.59 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.899 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.568 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 36.7 m-85 -124.63 -40.27 2.23 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.918 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -132.74 6.68 4.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.887 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 63.97 30.49 14.14 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.869 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 24.5 tttp -98.6 131.39 44.84 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.929 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.515 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -97.87 161.02 2.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.143 179.837 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.515 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -139.44 174.45 10.5 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.857 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mttt -95.75 -36.95 10.98 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.85 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -116.42 162.36 17.66 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.91 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.3 ttpm? -72.14 -55.39 7.38 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 p-80 -52.57 -39.24 61.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.846 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -50.98 -51.01 57.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.857 -179.769 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 15.1 tp -67.65 -51.04 54.57 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.928 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 22.5 mm100 -44.16 -46.26 8.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.935 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.64 88.23 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.099 179.898 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 17.9 t60 -63.01 -41.66 99.62 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.838 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.4 mt -51.38 -18.17 0.95 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.93 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 78.1 mtm180 -55.29 -45.88 76.2 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.871 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.61 -20.15 22.14 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.094 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.568 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.6 m-70 . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.843 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.4 m-85 . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.917 0.389 . . . . 0.0 110.928 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.1 m -87.12 152.22 22.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.148 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.61 120.76 42.47 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.854 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.44 30.84 0.53 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.928 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.551 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.1 m-85 -125.51 -40.88 2.06 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.884 -179.829 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.6 p -133.47 11.31 4.11 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.881 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 57.87 34.65 24.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.882 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 32.5 tttp -100.29 134.11 43.71 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.885 179.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.523 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -98.97 163.64 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.093 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 6.5 m-85 -144.11 176.04 9.6 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.88 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -98.92 -43.75 6.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.876 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.426 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 67.4 m-85 -108.7 150.14 28.0 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.882 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.8 ttpm? -58.14 -58.5 8.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.885 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.426 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.4 p-80 -48.67 -40.05 26.66 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.852 179.887 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -47.05 -46.42 22.29 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 16.2 tp -71.82 -56.95 4.82 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.921 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -44.19 -46.23 8.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.931 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.73 -38.47 91.11 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.108 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' ARG . 16.8 t60 -61.02 -48.98 79.28 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.903 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 23.9 mt -41.36 -24.36 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.911 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' HIS . 38.4 mtp180 -51.61 -43.11 62.44 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.891 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.426 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -71.02 -23.65 23.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.125 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.551 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.828 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.539 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 41.8 m-85 . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.971 0.415 . . . . 0.0 110.88 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.6 m -91.61 146.3 23.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.153 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.4 t -97.06 122.76 40.41 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.907 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.0 pt-20 -84.68 29.14 0.63 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.474 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 44.7 m-85 -124.52 -42.29 2.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.914 -179.86 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.1 p -130.95 10.68 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.865 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 59.72 31.46 20.86 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.866 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -97.59 133.68 41.82 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.874 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.417 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -101.47 158.28 4.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.087 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.535 ' CE1' HD12 ' A' ' 25' ' ' LEU . 3.6 m-85 -135.7 176.29 8.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.84 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mmpt? -90.53 -45.02 9.2 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.906 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 22.3 m-85 -116.01 165.39 13.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.539 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 5.6 ttpm? -65.88 -64.57 0.83 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.847 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.45 ' CG ' ' N ' ' A' ' 24' ' ' SER . 12.8 p80 -40.53 -50.7 2.96 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.892 179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.45 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -38.74 -53.88 1.62 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.872 -179.781 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.535 HD12 ' CE1' ' A' ' 19' ' ' PHE . 28.1 tp -66.29 -52.66 45.16 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.907 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -42.56 -43.65 3.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.892 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.22 -36.29 77.08 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.13 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 25.1 t60 -63.4 -40.32 96.89 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.908 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -54.22 -18.48 3.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.939 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.8 mtp85 -54.72 -47.35 73.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -69.95 -17.3 20.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.082 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.474 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.2 m-70 . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.889 179.884 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.2 m-85 . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.965 0.412 . . . . 0.0 110.854 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.8 m -96.45 147.89 23.36 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.168 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 36.1 t -100.01 121.28 41.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -84.61 28.6 0.65 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.94 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.434 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.2 m-85 -123.07 -38.35 2.61 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.9 -179.868 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.78 9.85 3.62 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.895 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 59.05 33.07 22.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.912 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.1 tttp -100.81 133.28 45.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.898 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.503 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.2 OUTLIER -96.07 161.81 2.62 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.106 179.887 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.56 ' CE1' HD13 ' A' ' 25' ' ' LEU . 2.6 m-85 -138.72 176.3 8.82 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.839 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.47 -41.62 10.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.911 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -126.42 162.48 25.47 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.898 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.4 ttpt -61.22 -68.17 0.34 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.87 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CD2' ' H ' ' A' ' 24' ' ' SER . 2.5 p-80 -39.07 -43.02 0.97 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.89 179.897 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.417 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -50.53 -50.39 53.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.856 -179.812 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.56 HD13 ' CE1' ' A' ' 19' ' ' PHE . 12.9 tp -69.44 -50.5 45.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.912 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 86.2 mm-40 -45.19 -46.54 12.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.914 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.84 -35.17 79.74 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.076 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.401 ' C ' ' N ' ' A' ' 30' ' ' ARG . 12.1 t60 -64.71 -46.43 82.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.865 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.468 HD21 ' CD1' ' A' ' 25' ' ' LEU . 19.6 mt -45.04 -21.72 0.07 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.895 -179.925 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.401 ' N ' ' C ' ' A' ' 28' ' ' HIS . 16.1 mtp85 -52.68 -45.37 66.77 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.882 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -69.36 -22.85 25.97 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.139 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.434 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.0 m-70 . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.85 179.866 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 20.5 m-85 . . . . . 0 C--O 1.232 0.178 0 CA-C-O 120.951 0.405 . . . . 0.0 110.855 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.3 m -86.15 150.99 24.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.137 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.74 120.42 41.64 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.902 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -84.52 31.16 0.52 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.863 -179.93 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.569 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 45.4 m-85 -126.58 -38.55 2.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.952 -179.878 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.82 10.16 3.62 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.867 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.3 m120 58.96 33.19 22.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.853 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.54 ' HD3' ' CZ ' ' A' ' 19' ' ' PHE . 28.3 tttm -103.72 130.75 51.26 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.877 179.866 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.477 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -97.55 164.14 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.138 179.844 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.554 ' CE1' HD11 ' A' ' 25' ' ' LEU . 6.2 m-85 -141.11 175.55 9.54 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.881 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp -88.05 -45.7 9.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.877 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.408 ' HB2' ' CE1' ' A' ' 23' ' ' HIS . 19.5 m-85 -119.14 153.39 34.93 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.862 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 30.0 ttmt -57.69 -57.46 12.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.909 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.492 ' CG ' ' N ' ' A' ' 24' ' ' SER . 25.8 p-80 -44.42 -47.5 9.85 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.878 179.902 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.492 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.53 -50.71 22.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.805 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.554 HD11 ' CE1' ' A' ' 19' ' ' PHE . 14.3 tp -68.48 -50.91 48.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.939 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -43.94 -44.56 7.22 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.906 179.911 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.31 -35.98 80.55 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 18.3 t60 -64.25 -44.7 90.97 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.806 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -47.23 -20.05 0.17 Allowed 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 17.4 mtp85 -54.74 -46.07 74.23 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.885 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.4 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -69.2 -21.91 25.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.129 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.569 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.0 m-70 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.872 179.868 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.494 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 46.2 m-85 . . . . . 0 C--O 1.232 0.18 0 CA-C-O 120.929 0.395 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 3.7 m -91.71 148.71 22.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.139 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.9 t -101.67 120.21 39.99 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.902 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -84.32 30.35 0.54 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.935 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.562 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.7 m-85 -125.13 -39.33 2.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.904 -179.856 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.7 p -134.6 10.99 3.73 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.855 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 58.44 33.88 23.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.897 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.406 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 27.0 ttmt -100.98 137.11 39.79 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.902 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.53 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -102.05 164.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.125 179.87 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.8 m-85 -142.88 175.89 9.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.89 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 62.1 mmtt -93.78 -47.01 6.96 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.493 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 18.0 m-85 -109.3 159.13 17.22 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.838 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.494 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 28.4 tttm -64.18 -63.04 1.25 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.87 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.493 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 9.4 p-80 -42.82 -43.86 4.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.864 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.6 -53.18 7.41 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.874 -179.796 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.1 tp -63.93 -53.1 55.7 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.887 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 93.0 mm-40 -46.56 -45.25 18.61 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.945 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.13 -35.53 80.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.101 179.916 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.415 ' O ' ' N ' ' A' ' 30' ' ' ARG . 22.0 t60 -63.64 -47.31 81.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.5 mt -43.43 -23.17 0.05 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.91 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' HIS . 65.6 mtm180 -52.25 -44.86 65.11 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.855 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.44 -19.62 22.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.104 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.562 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.5 m-70 . . . . . 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.865 179.899 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.564 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 35.4 m-85 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.954 0.407 . . . . 0.0 110.916 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.2 m -94.0 144.23 25.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.125 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.5 t -98.04 120.97 39.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -80.16 12.66 2.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.879 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.42 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 11.1 m-85 -107.49 -43.81 4.45 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.911 -179.838 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 27.2 p -125.79 6.55 7.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.879 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 57.76 38.91 27.51 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.908 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.7 tttm -106.37 132.59 52.23 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.896 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.8 m -98.88 160.44 3.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.254 -0.43 . . . . 0.0 111.169 179.838 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.0 m-85 -139.55 175.9 9.18 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.879 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mmpt? -90.49 -44.19 9.76 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.909 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -117.29 163.11 16.83 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.564 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 36.4 tttm -66.33 -61.53 1.96 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.891 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CG ' ' N ' ' A' ' 24' ' ' SER . 23.1 p80 -41.89 -49.71 4.5 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.868 179.879 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.498 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 2.2 m -44.53 -51.01 9.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.864 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.448 ' CD2' ' HB3' ' A' ' 10' ' ' PHE . 11.4 tp -70.36 -49.48 48.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.888 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 -46.14 -47.44 17.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.905 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.99 74.61 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.109 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 11.9 t60 -68.01 -38.99 83.26 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.861 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 22.5 mt -53.93 -17.66 2.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.901 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.9 mtp180 -56.25 -46.25 79.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.853 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -70.73 -17.11 20.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.133 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.42 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 12.6 m-70 . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.4 m-85 . . . . . 0 C--O 1.231 0.111 0 CA-C-O 120.902 0.382 . . . . 0.0 110.898 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.8 m -95.55 149.19 21.7 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.092 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 17' ' ' LYS . 37.9 t -100.4 122.08 42.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.879 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -84.54 27.48 0.71 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.895 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.414 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 5.6 m-85 -121.72 -38.34 2.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.906 -179.855 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.2 p -134.95 6.18 3.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.892 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m120 64.74 30.37 12.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.895 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 12' ' ' CYS . 27.3 ttmt -95.29 137.94 33.66 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.914 179.889 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.16 156.07 6.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.12 179.884 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.412 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 4.4 m-85 -133.69 176.35 8.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.869 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.89 -39.15 9.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.884 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.419 ' HB3' ' NE2' ' A' ' 23' ' ' HIS . 3.1 m-85 -120.17 152.0 38.3 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.926 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' HIS . 22.8 tttp -53.72 -70.58 0.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.908 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.419 ' NE2' ' HB3' ' A' ' 21' ' ' PHE . 2.6 p-80 -37.69 -37.25 0.21 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.877 179.863 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -52.22 -46.65 65.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.855 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.6 tp -71.75 -56.23 6.16 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.93 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 96.7 mm-40 -45.04 -44.1 9.87 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.904 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.64 -35.82 81.1 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.143 179.911 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.422 ' O ' ' N ' ' A' ' 30' ' ' ARG . 23.4 t60 -62.55 -48.65 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.883 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.2 mt -42.89 -23.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.909 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' HIS . 78.8 mtm180 -51.38 -45.75 62.55 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.87 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -69.18 -24.19 27.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.126 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.439 ' N ' HG13 ' A' ' 31' ' ' ILE . 14.3 m-70 . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.815 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.57 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 39.5 m-85 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.97 0.415 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.5 m -89.71 147.34 23.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.108 -0.497 . . . . 0.0 111.189 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 38.7 t -98.45 122.18 41.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.866 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.4 pt-20 -85.0 30.76 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.886 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.507 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 24.4 m-85 -126.72 -39.51 1.98 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.938 -179.868 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.9 p -132.81 8.93 4.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.922 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.404 HD21 ' N ' ' A' ' 16' ' ' ASN . 1.9 m-80 59.97 32.3 21.06 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -100.14 131.38 46.13 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.84 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.511 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.4 m -99.11 164.47 2.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 116.209 -0.451 . . . . 0.0 111.143 179.824 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CE1' HD12 ' A' ' 25' ' ' LEU . 5.2 m-85 -142.15 176.26 9.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.889 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 22.1 mmmt -88.04 -44.16 11.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.892 179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -115.58 177.69 4.58 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.869 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.57 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.8 ttpt -79.82 -58.83 2.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.933 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.6 p-80 -45.22 -40.66 7.57 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.908 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -51.23 -50.93 58.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.858 -179.774 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.53 HD12 ' CE1' ' A' ' 19' ' ' PHE . 26.7 tp -70.74 -51.04 29.76 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.894 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -48.15 -45.46 33.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.91 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.18 -31.24 72.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.113 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 30' ' ' ARG . 12.5 t60 -69.59 -48.11 61.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.846 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.459 HD22 ' CD1' ' A' ' 25' ' ' LEU . 16.4 mt -41.68 -23.97 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.917 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 54.2 mtm180 -52.89 -43.96 66.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.892 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.415 HG13 ' N ' ' A' ' 32' ' ' HIS . 5.8 pt -69.89 -22.89 25.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.176 -0.466 . . . . 0.0 111.154 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.507 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.9 m-70 . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.847 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 32.4 m-85 . . . . . 0 C--O 1.232 0.162 0 CA-C-O 120.946 0.403 . . . . 0.0 110.9 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.0 m -94.78 146.5 24.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.106 -179.886 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 18.3 t -98.54 122.65 42.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.854 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -81.26 15.0 2.12 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.929 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.42 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 9.6 m-85 -111.16 -44.07 3.63 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.903 -179.825 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.9 p -125.79 11.34 7.8 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.912 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 51.57 42.82 29.85 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.887 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 46.7 tttp -108.15 131.73 54.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.881 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.5 m -97.5 159.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.116 179.863 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.5 m-85 -140.97 173.47 11.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.849 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 mmtp -91.62 -44.0 9.3 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.892 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -115.98 150.39 37.27 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.851 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 17.4 ttpt -58.74 -53.19 61.13 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.928 179.929 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.474 ' CG ' ' N ' ' A' ' 24' ' ' SER . 4.1 p80 -48.2 -43.48 32.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.848 179.879 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.474 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -52.14 -49.33 63.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.823 -179.75 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.482 HD12 ' CE1' ' A' ' 19' ' ' PHE . 21.3 tp -71.39 -49.48 41.6 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.925 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.3 mm-40 -47.42 -49.36 25.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.911 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.65 -35.38 77.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.104 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 10.3 t60 -63.92 -46.22 85.76 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.447 HD21 ' CD1' ' A' ' 25' ' ' LEU . 17.7 mt -46.41 -21.6 0.19 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.92 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 92.4 mtt-85 -52.56 -45.63 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.865 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.09 -21.7 23.91 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.111 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.42 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.1 m-70 . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.865 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 22.4 m-85 . . . . . 0 C--O 1.232 0.156 0 CA-C-O 120.892 0.377 . . . . 0.0 110.878 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.1 m -87.13 150.99 23.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.15 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 49.9 t -106.49 123.3 47.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.92 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . 0.45 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 8.9 pt-20 -84.64 30.34 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.858 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.528 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 20.1 m-85 -127.5 -40.08 1.8 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.969 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.467 ' C ' ' CG ' ' A' ' 16' ' ' ASN . 26.4 p -134.42 17.9 3.66 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.916 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . 0.467 ' CG ' ' C ' ' A' ' 15' ' ' CYS . 0.2 OUTLIER 49.31 36.81 10.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.906 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.4 tttt -103.67 129.25 50.96 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.509 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.8 OUTLIER -97.47 160.69 2.95 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.119 179.886 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.1 m-85 -138.88 176.33 8.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.885 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.7 mttt -94.28 -39.82 10.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.902 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . 0.469 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 17.7 m-85 -114.52 151.81 32.72 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.925 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 57.2 tttp -61.37 -57.73 11.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.905 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.469 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 7.3 p-80 -48.42 -45.57 36.36 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.868 179.856 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.407 ' N ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -44.71 -50.91 9.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.869 -179.814 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 22.3 tp -65.92 -51.12 61.39 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.94 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.2 mt-30 -47.09 -48.5 22.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.924 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.9 -38.89 90.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . 0.421 ' O ' ' N ' ' A' ' 30' ' ' ARG . 10.4 t60 -59.76 -48.6 81.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.837 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -43.27 -22.92 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.918 -179.906 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . 0.421 ' N ' ' O ' ' A' ' 28' ' ' HIS . 74.5 mtt180 -51.67 -41.22 61.23 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.859 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . 0.447 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -73.67 -24.32 19.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.363 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.134 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.528 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.6 m-70 . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.89 179.822 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.57 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 m-85 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 120.967 0.413 . . . . 0.0 110.833 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.9 m -95.59 144.87 25.68 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.152 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.51 120.98 37.81 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.871 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -78.62 10.08 3.53 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.891 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -106.08 -42.59 5.06 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.917 -179.848 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -128.75 14.19 6.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.905 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 50.35 38.23 17.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.866 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . 0.486 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 22.3 ttmt -102.12 134.99 44.48 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.864 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.428 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -101.62 160.2 3.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.095 179.875 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.486 ' CE1' ' HG2' ' A' ' 17' ' ' LYS . 10.4 m-85 -140.4 175.9 9.22 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.898 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -91.24 -50.56 5.76 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.868 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -108.73 159.8 16.47 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.858 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . 0.57 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 34.2 tttp -64.74 -48.76 73.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.888 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.8 p-80 -53.27 -44.12 67.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.849 179.897 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.458 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.46 -50.86 22.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.84 -179.742 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 21.4 tp -70.87 -50.99 29.16 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.147 -0.478 . . . . 0.0 110.923 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -45.59 -46.55 14.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.929 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.9 -30.96 70.43 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 23.6 t60 -67.42 -42.56 83.01 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.87 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.1 mt -50.27 -20.85 1.16 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.906 -179.916 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 15.3 mtp85 -53.01 -47.65 68.14 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.896 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -69.39 -17.44 21.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.082 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . . . . . . . . . 18.0 m-70 . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.893 179.823 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.4 m-85 . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.927 0.394 . . . . 0.0 110.91 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -96.15 140.45 30.84 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.182 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.2 t -92.57 122.42 34.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.879 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 -79.75 11.69 3.06 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.892 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.418 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -108.62 -45.25 3.89 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.845 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.4 p -122.62 7.09 9.45 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.865 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 55.72 38.02 29.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.826 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -103.74 134.16 47.52 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.907 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.409 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.0 OUTLIER -97.85 155.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.085 179.903 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.544 ' CE1' HD12 ' A' ' 25' ' ' LEU . 11.0 m-85 -138.71 176.26 8.85 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.878 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.9 mttm -100.3 -46.04 5.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.921 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -109.83 139.33 45.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -53.23 -45.87 68.88 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.888 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . 0.509 ' CG ' ' N ' ' A' ' 24' ' ' SER . 8.8 p-80 -55.09 -46.63 75.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.838 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' SER . . . . . 0.509 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.69 -50.3 33.9 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.856 -179.719 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.544 HD12 ' CE1' ' A' ' 19' ' ' PHE . 14.5 tp -71.25 -50.23 34.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.953 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.6 mm-40 -45.54 -43.44 11.9 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.845 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.61 -29.68 67.24 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.103 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 12.8 t60 -70.81 -39.02 73.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . 0.425 HD22 ' CD1' ' A' ' 25' ' ' LEU . 18.7 mt -53.43 -18.08 2.4 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.921 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 41.5 mtt180 -56.3 -48.07 77.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.914 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.7 pt -68.15 -17.65 22.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.145 179.935 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.418 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.7 m-70 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.896 179.877 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.0 m-85 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.9 0.381 . . . . 0.0 110.9 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -100.68 146.06 27.66 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.143 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -96.78 123.14 40.4 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.869 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -82.09 14.48 2.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.91 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' TYR . . . . . 0.417 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -110.6 -45.84 3.46 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.923 -179.857 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.5 p -122.82 8.29 9.39 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.878 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.0 m-80 55.24 37.74 29.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 48.9 tttt -106.31 134.21 49.79 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.917 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' VAL . . . . . 0.406 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.7 OUTLIER -97.62 156.71 3.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.917 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' PHE . . . . . 0.568 ' CE1' HD11 ' A' ' 25' ' ' LEU . 1.6 m-85 -132.26 176.3 8.52 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.842 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -98.34 -35.04 10.44 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.917 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -119.12 159.79 23.31 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.875 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 43.9 tttp -68.79 -58.21 4.51 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.884 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -50.1 -40.15 44.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.857 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -51.63 -49.38 62.35 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.859 -179.785 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.568 HD11 ' CE1' ' A' ' 19' ' ' PHE . 13.8 tp -69.17 -47.84 63.87 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.907 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -48.6 -49.53 36.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.876 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.38 -36.75 84.74 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.081 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 21.1 t60 -59.49 -39.82 85.01 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.847 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 19.8 mt -55.48 -23.16 24.32 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.918 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.5 mmp_? -47.06 -48.56 22.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.901 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.9 pt -70.68 -19.23 21.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' HIS . . . . . 0.417 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.5 m-70 . . . . . 0 C--N 1.329 -0.308 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.857 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.45 -0.392 0 N-CA-C 112.507 -0.237 . . . . 0.0 112.507 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.1 t -130.01 152.67 49.21 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 120.89 0.376 . . . . 0.0 110.882 -179.781 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 79.2 p -58.12 -41.77 84.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.844 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -136.54 53.22 0.75 Allowed Glycine 0 N--CA 1.452 -0.281 0 C-N-CA 120.712 -0.756 . . . . 0.0 112.463 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.4 p -43.78 -48.5 8.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 120.843 0.354 . . . . 0.0 110.886 -179.794 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 37.9 m -129.09 108.87 10.71 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.859 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.86 66.22 0.44 Allowed Glycine 0 N--CA 1.451 -0.351 0 C-N-CA 120.747 -0.74 . . . . 0.0 112.503 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.8 tmmm? -62.15 132.48 52.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.764 0.316 . . . . 0.0 110.883 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.451 HD12 ' CG1' ' A' ' 18' ' ' VAL . 6.1 pt -124.18 138.97 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.106 179.85 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.559 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 52.2 m-85 -90.25 115.2 27.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.852 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 2.7 m -101.03 145.18 29.05 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.158 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 t -99.29 118.45 36.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.897 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -78.66 10.14 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.919 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.404 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 14.6 m-85 -103.36 -41.4 6.03 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.95 -179.848 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -131.35 13.16 5.06 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.851 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 50.62 48.72 22.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.881 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 43.4 tttm -113.62 136.81 52.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.914 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.451 ' CG1' HD12 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -98.43 157.91 3.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.116 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -137.23 175.85 9.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.932 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 21.8 mmmt -90.6 -50.98 5.62 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.872 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -114.36 168.69 9.63 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.89 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.559 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.6 ttpt -65.69 -57.6 7.69 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.909 179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.419 ' CD2' ' H ' ' A' ' 24' ' ' SER . 3.5 p-80 -45.95 -44.3 14.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.877 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.419 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.1 t -45.7 -48.45 15.1 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.862 -179.768 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 32.2 tp -70.55 -55.9 7.81 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.949 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -43.75 -45.39 7.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.935 179.91 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.77 -36.53 83.8 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.135 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.0 t60 -64.74 -43.97 91.65 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.5 mt -46.73 -20.52 0.14 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.914 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 89.8 mtt-85 -54.59 -46.49 73.79 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.838 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -69.15 -18.55 22.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.141 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.404 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 14.7 m-70 -82.44 -43.79 16.84 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.863 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 30.6 p -56.25 152.0 11.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.148 -179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -122.88 -176.88 3.51 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.874 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 56.47 44.5 24.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.846 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.863 179.944 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.311 0 N-CA-C 112.557 -0.217 . . . . 0.0 112.557 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.6 p -87.51 164.2 16.26 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.886 0.374 . . . . 0.0 110.842 -179.705 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.8 m -138.38 112.94 8.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.865 -179.819 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 40.8 -103.8 0.04 OUTLIER Glycine 0 N--CA 1.452 -0.298 0 C-N-CA 120.725 -0.75 . . . . 0.0 112.481 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 43.9 p 48.09 42.18 16.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.915 0.388 . . . . 0.0 110.887 -179.753 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 72.4 m -59.16 109.16 0.8 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.888 -179.835 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 151.55 -167.38 30.89 Favored Glycine 0 N--CA 1.451 -0.304 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.478 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 17.5 tptp -70.56 134.06 47.32 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-O 120.776 0.322 . . . . 0.0 110.885 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -132.43 134.92 58.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.142 179.868 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.524 ' CE2' ' HB2' ' A' ' 22' ' ' LYS . 23.6 m-85 -101.94 116.11 31.99 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.871 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.5 m -90.23 147.71 23.37 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.149 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -102.18 121.11 41.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.885 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.402 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 10.1 pt-20 -84.64 30.27 0.57 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.919 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.568 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.7 m-85 -125.44 -38.41 2.27 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.939 -179.851 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.2 p -134.53 7.73 3.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.865 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m120 61.74 32.08 18.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.7 tttt -100.55 130.34 46.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.495 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.6 m -98.08 159.83 3.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.136 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.6 m-85 -138.75 176.29 8.82 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.898 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.5 mttp -97.59 -38.95 9.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.93 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -115.95 144.95 43.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.912 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.524 ' HB2' ' CE2' ' A' ' 10' ' ' PHE . 13.9 ttpt -56.34 -55.08 37.82 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.879 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CG ' ' N ' ' A' ' 24' ' ' SER . 21.6 p80 -49.51 -45.97 47.86 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.816 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.98 -49.43 40.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.858 -179.797 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.441 HD13 ' CE1' ' A' ' 19' ' ' PHE . 15.0 tp -68.73 -49.46 58.64 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.894 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 88.9 mm-40 -50.09 -44.55 52.03 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.911 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.67 -36.6 84.78 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.079 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.439 ' O ' ' N ' ' A' ' 30' ' ' ARG . 13.1 t60 -61.97 -49.53 75.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.874 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.4 mt -41.56 -24.29 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.881 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' HIS . 46.8 mtp180 -51.1 -43.29 61.07 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.85 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.433 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -70.99 -23.81 23.93 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.146 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.568 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.8 m-70 -74.71 -42.52 58.19 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 179.887 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' THR . . . . . 0.433 ' O ' ' C ' ' A' ' 34' ' ' ASN . 10.9 t -117.13 36.77 4.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.165 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.433 ' C ' ' O ' ' A' ' 33' ' ' THR . 36.1 t30 -34.53 124.65 0.52 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.893 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -109.53 35.91 3.15 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.848 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 24.3 mtpp . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.897 179.958 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.324 0 N-CA-C 112.482 -0.247 . . . . 0.0 112.482 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.4 m -86.88 84.45 7.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.841 0.353 . . . . 0.0 110.883 -179.779 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.8 m -102.52 137.29 40.95 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.859 -179.79 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.75 -120.21 1.29 Allowed Glycine 0 N--CA 1.452 -0.298 0 C-N-CA 120.75 -0.738 . . . . 0.0 112.503 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 m -99.53 126.25 45.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.861 0.362 . . . . 0.0 110.906 -179.775 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.8 t -129.08 -56.2 1.18 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.888 -179.821 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.0 -148.88 18.95 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.738 -0.744 . . . . 0.0 112.507 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 20.3 mmtt -59.24 128.61 38.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.752 0.311 . . . . 0.0 110.936 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -128.06 145.75 34.73 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.121 179.892 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 -118.45 113.58 21.57 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.858 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.54 147.86 24.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.096 -179.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.1 t -101.16 121.7 42.31 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.916 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.6 pt-20 -84.66 30.3 0.57 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.559 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 28.4 m-85 -125.01 -42.44 2.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.936 -179.886 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.5 p -130.66 8.15 4.9 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.8 m-80 62.05 31.88 17.76 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.911 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 31.1 tttp -101.22 132.57 46.66 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.912 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.4 m -98.99 163.43 2.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.13 179.846 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.483 ' CE1' HD13 ' A' ' 25' ' ' LEU . 6.7 m-85 -138.86 176.11 8.98 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.878 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.1 mmmt -88.87 -48.9 7.14 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -113.53 169.28 9.08 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.1 ttpm? -66.76 -64.5 0.84 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.92 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.5 p-80 -41.94 -45.17 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.881 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.02 -53.51 6.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.831 -179.777 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.483 HD13 ' CE1' ' A' ' 19' ' ' PHE . 18.2 tp -67.79 -53.12 29.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.877 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -44.22 -46.21 8.84 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.891 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.7 -38.69 91.87 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.096 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 18.7 t60 -60.79 -46.26 91.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.861 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.7 mt -46.39 -20.8 0.13 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.935 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 53.6 mtm180 -53.16 -43.06 66.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.835 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -73.07 -21.18 19.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.136 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.559 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.4 m-70 -77.47 -38.93 48.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.895 179.84 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 10.2 t -121.06 120.9 36.68 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.161 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.5 p30 -137.2 132.53 34.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.884 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 mt-10 -45.04 155.19 0.12 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.871 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 16.3 ttmt . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.891 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.317 0 N-CA-C 112.5 -0.24 . . . . 0.0 112.5 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 70.6 m 59.01 42.2 19.62 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.852 0.358 . . . . 0.0 110.854 -179.717 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 59.3 p -123.44 -52.31 1.83 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.884 -179.84 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . 0.434 ' O ' ' C ' ' A' ' 5' ' ' SER . . . -91.66 -128.56 4.31 Favored Glycine 0 N--CA 1.452 -0.286 0 C-N-CA 120.717 -0.754 . . . . 0.0 112.461 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.434 ' C ' ' O ' ' A' ' 4' ' ' GLY . 70.1 p 35.9 42.21 0.15 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.895 0.379 . . . . 0.0 110.836 -179.741 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 71.9 m -111.59 112.11 23.59 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.838 -179.825 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.89 172.57 13.42 Favored Glycine 0 N--CA 1.451 -0.347 0 C-N-CA 120.733 -0.746 . . . . 0.0 112.495 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 tptp -66.49 139.88 57.98 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 120.8 0.333 . . . . 0.0 110.912 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -125.78 136.24 61.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.119 179.865 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.557 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 30.8 m-85 -110.99 114.48 27.81 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.87 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.4 m -90.08 149.11 22.63 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.9 t -102.26 122.14 43.63 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.907 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -84.67 29.61 0.6 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.927 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.486 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 19.2 m-85 -124.74 -39.95 2.24 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.929 -179.86 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.0 p -134.46 11.06 3.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.913 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.1 m-80 59.25 31.42 21.17 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.892 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 34.6 ttmt -97.58 129.55 44.7 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.901 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.459 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -98.91 161.54 3.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.135 179.877 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -138.87 176.28 8.83 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.908 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.4 mmpt? -87.52 -47.4 8.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.414 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 4.6 m-85 -116.89 167.15 11.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.91 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.557 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 7.8 ttpm? -63.99 -61.4 2.3 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.414 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.9 p-80 -42.16 -42.24 2.93 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.886 179.867 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 t -50.12 -48.36 53.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.861 -179.78 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 24.8 tp -70.58 -58.7 3.41 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.932 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.0 mm-40 -43.59 -43.81 5.87 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.86 81.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.114 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 30' ' ' ARG . 19.6 t60 -62.78 -48.76 77.75 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.913 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.2 mt -41.54 -24.77 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.915 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 13.7 mtp180 -50.49 -44.52 55.92 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.885 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.419 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -69.88 -23.29 25.46 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.14 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.486 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 -75.6 -45.69 36.11 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.908 179.875 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 71.6 p -50.9 135.45 24.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.121 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.433 ' OD1' ' CD ' ' A' ' 35' ' ' GLU . 61.0 t-20 -111.85 115.71 29.47 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.909 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.433 ' CD ' ' OD1' ' A' ' 34' ' ' ASN . 2.5 mp0 58.76 43.0 19.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.871 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 13.2 ptmt . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.879 179.956 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.316 0 N-CA-C 112.493 -0.243 . . . . 0.0 112.493 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 27.5 m -51.59 -59.46 4.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.882 0.372 . . . . 0.0 110.902 -179.755 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 48.4 t -60.24 153.77 21.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.869 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 113.31 67.44 0.49 Allowed Glycine 0 N--CA 1.451 -0.356 0 C-N-CA 120.76 -0.734 . . . . 0.0 112.501 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.0 t -59.46 -42.28 91.65 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.887 0.375 . . . . 0.0 110.885 -179.766 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 85.3 p -103.58 -44.78 5.01 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.11 -0.496 . . . . 0.0 110.839 -179.779 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -174.92 150.15 10.95 Favored Glycine 0 N--CA 1.451 -0.349 0 C-N-CA 120.769 -0.729 . . . . 0.0 112.487 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.8 tmtt? -51.98 131.31 31.32 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.737 0.303 . . . . 0.0 110.87 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -122.28 134.59 65.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.146 179.864 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.509 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 64.8 m-85 -98.39 111.8 24.03 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.936 179.917 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.3 m -98.69 145.34 26.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.132 -0.486 . . . . 0.0 111.174 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.73 120.75 37.64 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.867 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -79.7 11.89 2.92 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.903 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.417 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 12.6 m-85 -107.6 -44.24 4.32 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.928 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -124.94 9.29 8.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.926 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 54.47 40.48 31.84 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.875 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -106.9 135.77 47.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.881 179.912 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.2 m -100.84 158.59 4.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.146 179.872 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.473 ' CE1' HD12 ' A' ' 25' ' ' LEU . 4.2 m-85 -137.46 176.3 8.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.872 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . 0.425 ' HA ' ' CE ' ' A' ' 20' ' ' LYS . 3.1 mmpt? -95.26 -48.47 5.89 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.892 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -113.66 143.23 44.94 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.908 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.509 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 32.7 tttm -45.99 -61.09 1.9 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.895 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.442 ' CG ' ' N ' ' A' ' 24' ' ' SER . 20.6 p80 -43.09 -44.38 4.87 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.897 179.882 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.442 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.1 t -47.3 -49.86 22.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.805 -179.805 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.473 HD12 ' CE1' ' A' ' 19' ' ' PHE . 15.6 tp -72.48 -53.0 13.33 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.948 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.4 mm100 -44.62 -46.98 10.39 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.35 -38.1 89.83 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.1 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 14.9 t60 -62.95 -44.07 97.07 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.852 -179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.8 mt -47.33 -20.08 0.19 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.857 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 29.6 mtp85 -54.49 -47.15 73.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.894 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.91 -20.78 26.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.147 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.417 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 16.4 m-70 -79.68 -45.45 18.98 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.821 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 69.7 p -53.06 97.33 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.137 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -161.95 156.49 22.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.866 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.407 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 2.1 pp20? -117.99 123.48 45.84 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.881 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 46.3 mmtt . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.866 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.304 0 N-CA-C 112.536 -0.226 . . . . 0.0 112.536 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.2 t -125.91 96.83 4.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 120.89 0.376 . . . . 0.0 110.866 -179.798 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.6 m -129.45 125.01 35.49 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.839 -179.81 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 57.92 51.14 59.98 Favored Glycine 0 N--CA 1.451 -0.336 0 C-N-CA 120.749 -0.739 . . . . 0.0 112.496 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' SER . 11.9 t -159.25 116.05 2.66 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.895 0.379 . . . . 0.0 110.869 -179.769 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' SER . 26.1 t -37.61 -52.04 1.2 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.9 -179.816 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.52 172.62 13.46 Favored Glycine 0 N--CA 1.451 -0.333 0 C-N-CA 120.76 -0.733 . . . . 0.0 112.485 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.8 mmmt -145.1 134.75 23.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.719 0.295 . . . . 0.0 110.889 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.42 HD11 ' C ' ' A' ' 9' ' ' ILE . 2.7 pp -130.83 148.94 33.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.159 179.863 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.422 ' CZ ' ' HE3' ' A' ' 22' ' ' LYS . 30.3 m-85 -114.12 117.45 31.27 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.888 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.0 m -87.66 145.4 26.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.195 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 33.8 t -97.66 123.52 41.61 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.899 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 pt-20 -84.68 28.76 0.65 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.857 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.535 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 29.3 m-85 -124.71 -40.29 2.21 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.947 -179.879 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 22.9 p -132.79 8.51 4.15 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.859 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 61.15 30.5 19.39 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.894 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.441 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 43.6 tttm -96.88 133.16 41.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.919 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.38 156.41 3.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.126 179.875 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -135.09 176.3 8.79 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.889 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.1 mttt -95.83 -44.93 7.19 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.884 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 47.3 m-85 -111.44 153.91 25.44 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.91 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.422 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 26.8 ttmt -60.81 -62.1 2.11 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.905 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 23.4 p80 -44.86 -44.86 9.9 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.845 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -45.58 -52.48 10.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.875 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.46 ' CD1' HD23 ' A' ' 29' ' ' LEU . 15.2 tp -69.64 -52.22 27.79 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.912 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 30.3 mm100 -44.26 -44.85 8.25 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.897 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.49 -32.89 73.19 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.139 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.8 t60 -66.68 -42.02 87.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.46 HD23 ' CD1' ' A' ' 25' ' ' LEU . 18.6 mt -50.6 -20.0 1.07 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.895 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 32.2 mtp85 -53.59 -48.83 68.87 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.868 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.77 -17.33 22.29 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.088 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.535 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.5 m-70 -81.97 -48.15 11.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.843 179.924 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.6 t -85.93 -17.8 34.45 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.269 -0.423 . . . . 0.0 111.109 -179.89 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 9.1 t30 -134.14 136.86 44.11 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.889 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -88.54 134.63 33.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.868 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.894 179.941 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.333 0 N-CA-C 112.485 -0.246 . . . . 0.0 112.485 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.6 t 47.53 41.48 13.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.872 0.368 . . . . 0.0 110.867 -179.726 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 78.2 p -71.83 128.93 37.32 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.864 -179.814 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.29 -111.88 0.34 Allowed Glycine 0 N--CA 1.451 -0.33 0 C-N-CA 120.756 -0.735 . . . . 0.0 112.477 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.5 p 40.85 41.22 1.15 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 120.872 0.368 . . . . 0.0 110.815 -179.743 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 24.0 t -92.7 108.83 20.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.853 -179.852 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -151.65 179.52 28.2 Favored Glycine 0 N--CA 1.452 -0.292 0 C-N-CA 120.748 -0.739 . . . . 0.0 112.461 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 48.5 tptt -54.64 130.08 38.96 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.767 0.318 . . . . 0.0 110.872 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -122.58 140.3 46.81 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.11 179.842 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -100.23 114.42 27.85 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.897 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.44 144.73 26.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.19 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -96.99 121.48 38.91 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.879 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -84.65 29.82 0.59 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.899 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.568 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 36.7 m-85 -124.63 -40.27 2.23 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.918 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -132.74 6.68 4.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.887 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 63.97 30.49 14.14 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.869 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 24.5 tttp -98.6 131.39 44.84 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.929 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.515 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -97.87 161.02 2.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.143 179.837 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -139.44 174.45 10.5 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.857 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mttt -95.75 -36.95 10.98 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.85 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -116.42 162.36 17.66 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.91 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.3 ttpm? -72.14 -55.39 7.38 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 p-80 -52.57 -39.24 61.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.846 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -50.98 -51.01 57.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.857 -179.769 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 15.1 tp -67.65 -51.04 54.57 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.928 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 22.5 mm100 -44.16 -46.26 8.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.935 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.64 88.23 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.099 179.898 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 17.9 t60 -63.01 -41.66 99.62 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.838 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.4 mt -51.38 -18.17 0.95 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.93 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 78.1 mtm180 -55.29 -45.88 76.2 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.871 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.61 -20.15 22.14 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.094 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.568 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.6 m-70 -78.7 -39.17 37.33 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.843 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 4.5 t -121.36 76.63 1.26 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.118 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -66.18 161.9 21.0 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.864 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.12 85.61 1.35 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.882 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.414 ' C ' ' HD2' ' A' ' 36' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.894 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.45 -0.373 0 N-CA-C 112.523 -0.231 . . . . 0.0 112.523 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.7 m -64.76 130.26 42.84 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 120.876 0.369 . . . . 0.0 110.793 -179.694 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.3 t -135.75 176.37 8.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.082 -0.508 . . . . 0.0 110.897 -179.823 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.45 -139.28 13.01 Favored Glycine 0 N--CA 1.451 -0.331 0 C-N-CA 120.737 -0.744 . . . . 0.0 112.52 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.5 p -98.53 125.95 43.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.9 0.381 . . . . 0.0 110.833 -179.754 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.8 m -119.33 99.83 6.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.889 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 85.55 163.74 37.96 Favored Glycine 0 N--CA 1.452 -0.272 0 C-N-CA 120.715 -0.755 . . . . 0.0 112.432 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -74.89 132.95 41.86 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.732 0.301 . . . . 0.0 110.93 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.6 pt -124.32 141.96 42.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.162 179.857 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.4 m-85 -99.23 113.35 25.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.928 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.1 m -87.12 152.22 22.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.148 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.61 120.76 42.47 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.854 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.44 30.84 0.53 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.928 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.551 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.1 m-85 -125.51 -40.88 2.06 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.884 -179.829 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.6 p -133.47 11.31 4.11 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.881 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 57.87 34.65 24.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.882 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 32.5 tttp -100.29 134.11 43.71 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.885 179.882 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.523 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -98.97 163.64 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.093 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 6.5 m-85 -144.11 176.04 9.6 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.88 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -98.92 -43.75 6.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.876 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.426 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 67.4 m-85 -108.7 150.14 28.0 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.882 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.8 ttpm? -58.14 -58.5 8.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.885 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.426 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.4 p-80 -48.67 -40.05 26.66 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.852 179.887 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -47.05 -46.42 22.29 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 16.2 tp -71.82 -56.95 4.82 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.921 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -44.19 -46.23 8.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.931 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.73 -38.47 91.11 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.108 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.452 ' O ' ' N ' ' A' ' 30' ' ' ARG . 16.8 t60 -61.02 -48.98 79.28 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.903 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 23.9 mt -41.36 -24.36 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.911 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' HIS . 38.4 mtp180 -51.61 -43.11 62.44 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.891 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.426 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -71.02 -23.65 23.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.125 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.551 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 -74.8 -45.86 40.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.828 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.8 p -51.42 -41.91 61.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.097 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 -168.24 151.55 5.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.906 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -95.05 136.95 34.74 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.881 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 46.6 tttm . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.863 179.987 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.27 0 N-CA-C 112.461 -0.255 . . . . 0.0 112.461 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.3 m -80.9 102.15 9.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.868 0.366 . . . . 0.0 110.895 -179.782 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 58.5 p -107.47 -50.22 3.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.901 -179.836 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 150.5 101.45 0.23 Allowed Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.73 -0.748 . . . . 0.0 112.462 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 24.8 p -168.39 166.74 12.25 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.884 0.374 . . . . 0.0 110.838 -179.735 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 m -106.04 42.04 1.32 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.854 -179.791 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.39 102.48 2.3 Favored Glycine 0 N--CA 1.451 -0.353 0 C-N-CA 120.746 -0.74 . . . . 0.0 112.458 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.472 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 7.6 tmtm? -71.37 125.3 26.65 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.721 0.296 . . . . 0.0 110.874 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.8 pt -122.95 140.53 46.38 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.146 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.539 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 41.8 m-85 -108.81 111.64 23.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.88 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.6 m -91.61 146.3 23.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.153 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.4 t -97.06 122.76 40.41 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.907 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.0 pt-20 -84.68 29.14 0.63 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.474 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 44.7 m-85 -124.52 -42.29 2.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.914 -179.86 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.1 p -130.95 10.68 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.865 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 59.72 31.46 20.86 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.866 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -97.59 133.68 41.82 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.874 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.417 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -101.47 158.28 4.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.087 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.535 ' CE1' HD12 ' A' ' 25' ' ' LEU . 3.6 m-85 -135.7 176.29 8.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.84 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mmpt? -90.53 -45.02 9.2 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.906 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 22.3 m-85 -116.01 165.39 13.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.539 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 5.6 ttpm? -65.88 -64.57 0.83 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.847 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.45 ' CG ' ' N ' ' A' ' 24' ' ' SER . 12.8 p80 -40.53 -50.7 2.96 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.892 179.921 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.45 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -38.74 -53.88 1.62 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.872 -179.781 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.535 HD12 ' CE1' ' A' ' 19' ' ' PHE . 28.1 tp -66.29 -52.66 45.16 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.907 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -42.56 -43.65 3.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.892 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.22 -36.29 77.08 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.13 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 25.1 t60 -63.4 -40.32 96.89 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.908 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -54.22 -18.48 3.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.939 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.8 mtp85 -54.72 -47.35 73.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -69.95 -17.3 20.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.082 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.474 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.2 m-70 -79.66 -42.44 24.81 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.889 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 70.2 p -55.55 114.74 1.97 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.123 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 92.4 m-20 -104.97 102.39 11.9 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.887 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -84.89 30.22 0.59 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.884 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.911 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.28 0 N-CA-C 112.5 -0.24 . . . . 0.0 112.5 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -114.63 109.91 18.97 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.844 0.354 . . . . 0.0 110.849 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.7 p -103.14 82.24 2.05 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.829 -179.806 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 60.69 113.41 0.01 OUTLIER Glycine 0 N--CA 1.451 -0.346 0 C-N-CA 120.766 -0.731 . . . . 0.0 112.515 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 58.8 p -90.57 42.03 1.08 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.873 0.368 . . . . 0.0 110.847 -179.731 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 48.7 m -128.51 131.06 48.29 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.89 -179.817 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . 0.418 ' O ' ' C ' ' A' ' 8' ' ' LYS . . . -144.87 123.28 1.91 Allowed Glycine 0 N--CA 1.452 -0.272 0 C-N-CA 120.676 -0.773 . . . . 0.0 112.435 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 5.9 tmtt? -35.87 131.23 0.56 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.771 0.319 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -123.69 141.41 44.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.182 179.826 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.2 m-85 -93.95 116.42 28.86 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.854 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.8 m -96.45 147.89 23.36 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.168 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 36.1 t -100.01 121.28 41.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -84.61 28.6 0.65 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.94 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.434 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.2 m-85 -123.07 -38.35 2.61 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.9 -179.868 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.78 9.85 3.62 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.895 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 59.05 33.07 22.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.912 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.1 tttp -100.81 133.28 45.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.898 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.503 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.2 OUTLIER -96.07 161.81 2.62 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.106 179.887 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.56 ' CE1' HD13 ' A' ' 25' ' ' LEU . 2.6 m-85 -138.72 176.3 8.82 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.839 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.47 -41.62 10.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.911 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -126.42 162.48 25.47 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.898 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.4 ttpt -61.22 -68.17 0.34 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.87 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.417 ' CD2' ' H ' ' A' ' 24' ' ' SER . 2.5 p-80 -39.07 -43.02 0.97 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.89 179.897 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.417 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -50.53 -50.39 53.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.856 -179.812 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.56 HD13 ' CE1' ' A' ' 19' ' ' PHE . 12.9 tp -69.44 -50.5 45.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.912 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 86.2 mm-40 -45.19 -46.54 12.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.914 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.84 -35.17 79.74 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.076 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.401 ' C ' ' N ' ' A' ' 30' ' ' ARG . 12.1 t60 -64.71 -46.43 82.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.865 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.468 HD21 ' CD1' ' A' ' 25' ' ' LEU . 19.6 mt -45.04 -21.72 0.07 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.895 -179.925 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.401 ' N ' ' C ' ' A' ' 28' ' ' HIS . 16.1 mtp85 -52.68 -45.37 66.77 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.882 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.421 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -69.36 -22.85 25.97 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.139 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.434 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.0 m-70 -76.05 -45.01 36.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.85 179.866 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 8.8 t -111.67 120.08 40.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.164 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 23.5 m120 -70.08 166.12 20.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.899 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -100.2 122.76 43.53 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.868 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.45 ' HD2' ' N ' ' A' ' 36' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.903 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.309 0 N-CA-C 112.507 -0.237 . . . . 0.0 112.507 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 66.6 p -60.26 133.29 55.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 120.859 0.361 . . . . 0.0 110.902 -179.727 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.5 m -67.77 -49.93 59.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.876 -179.798 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.63 -140.49 38.8 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.473 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 75.2 m -115.25 100.97 8.52 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.879 0.371 . . . . 0.0 110.928 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 m -113.79 153.3 29.33 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.859 -179.771 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 142.73 -121.3 1.72 Allowed Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.723 -0.751 . . . . 0.0 112.517 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.64 126.83 55.8 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 120.732 0.301 . . . . 0.0 110.931 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -124.91 137.31 57.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 111.117 179.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 20.5 m-85 -102.65 114.4 28.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.855 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.3 m -86.15 150.99 24.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.137 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.74 120.42 41.64 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.902 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -84.52 31.16 0.52 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.863 -179.93 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.569 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 45.4 m-85 -126.58 -38.55 2.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.952 -179.878 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.82 10.16 3.62 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.867 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.3 m120 58.96 33.19 22.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.853 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.54 ' HD3' ' CZ ' ' A' ' 19' ' ' PHE . 28.3 tttm -103.72 130.75 51.26 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.877 179.866 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.477 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -97.55 164.14 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.138 179.844 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.554 ' CE1' HD11 ' A' ' 25' ' ' LEU . 6.2 m-85 -141.11 175.55 9.54 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.881 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp -88.05 -45.7 9.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.877 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.408 ' HB2' ' CE1' ' A' ' 23' ' ' HIS . 19.5 m-85 -119.14 153.39 34.93 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.862 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 30.0 ttmt -57.69 -57.46 12.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.909 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.492 ' CG ' ' N ' ' A' ' 24' ' ' SER . 25.8 p-80 -44.42 -47.5 9.85 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.878 179.902 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.492 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.53 -50.71 22.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.805 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.554 HD11 ' CE1' ' A' ' 19' ' ' PHE . 14.3 tp -68.48 -50.91 48.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.939 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -43.94 -44.56 7.22 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.906 179.911 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.31 -35.98 80.55 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 18.3 t60 -64.25 -44.7 90.97 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.806 -179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -47.23 -20.05 0.17 Allowed 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 17.4 mtp85 -54.74 -46.07 74.23 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.885 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.4 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -69.2 -21.91 25.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.129 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.569 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.0 m-70 -77.23 -43.32 33.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.872 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 71.6 p -55.71 -40.15 72.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.124 -179.9 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -101.43 105.39 16.4 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.884 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -110.85 137.23 48.75 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.871 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.875 179.95 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.257 0 N-CA-C 112.466 -0.254 . . . . 0.0 112.466 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -130.16 99.75 5.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.858 0.361 . . . . 0.0 110.862 -179.759 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.1 t -96.03 108.68 21.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.11 -0.496 . . . . 0.0 110.823 -179.8 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.04 144.92 15.42 Favored Glycine 0 N--CA 1.451 -0.323 0 C-N-CA 120.735 -0.745 . . . . 0.0 112.453 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t -93.38 -49.37 5.97 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.855 0.359 . . . . 0.0 110.884 -179.746 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.4 t -83.21 171.58 13.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.804 -179.805 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 95.73 62.22 0.99 Allowed Glycine 0 N--CA 1.45 -0.367 0 C-N-CA 120.765 -0.731 . . . . 0.0 112.471 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.65 138.65 3.27 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.751 0.31 . . . . 0.0 110.906 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -129.49 143.96 39.56 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.117 179.878 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.494 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 46.2 m-85 -100.9 113.71 26.9 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.912 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 3.7 m -91.71 148.71 22.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.139 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.9 t -101.67 120.21 39.99 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.902 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -84.32 30.35 0.54 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.935 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.562 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.7 m-85 -125.13 -39.33 2.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.904 -179.856 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.7 p -134.6 10.99 3.73 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.855 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 58.44 33.88 23.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.897 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.406 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 27.0 ttmt -100.98 137.11 39.79 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.902 179.89 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.53 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -102.05 164.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.125 179.87 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.8 m-85 -142.88 175.89 9.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.89 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 62.1 mmtt -93.78 -47.01 6.96 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.493 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 18.0 m-85 -109.3 159.13 17.22 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.838 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.494 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 28.4 tttm -64.18 -63.04 1.25 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.87 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.493 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 9.4 p-80 -42.82 -43.86 4.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.864 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.6 -53.18 7.41 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.874 -179.796 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.1 tp -63.93 -53.1 55.7 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.887 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 93.0 mm-40 -46.56 -45.25 18.61 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.945 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.13 -35.53 80.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.101 179.916 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.415 ' O ' ' N ' ' A' ' 30' ' ' ARG . 22.0 t60 -63.64 -47.31 81.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.5 mt -43.43 -23.17 0.05 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.91 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' HIS . 65.6 mtm180 -52.25 -44.86 65.11 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.855 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.44 -19.62 22.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.104 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.562 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.5 m-70 -79.83 -42.5 24.22 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.865 179.899 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 5.0 t -116.35 130.24 56.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.192 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -43.73 125.34 4.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.852 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 55.4 tt0 -72.23 161.12 31.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.889 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.916 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.303 0 N-CA-C 112.439 -0.264 . . . . 0.0 112.439 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.5 m -156.81 161.95 39.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 120.937 0.399 . . . . 0.0 110.829 -179.754 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 20.8 m -96.62 -51.99 4.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.861 -179.83 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.87 -58.64 0.69 Allowed Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.74 -0.743 . . . . 0.0 112.495 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 53.1 p -129.71 102.23 6.25 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.891 0.377 . . . . 0.0 110.888 -179.767 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.3 p -39.48 132.57 1.52 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.882 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 170.69 154.23 9.41 Favored Glycine 0 N--CA 1.451 -0.323 0 C-N-CA 120.758 -0.734 . . . . 0.0 112.446 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 26.6 mmtm -68.41 139.58 55.78 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.744 0.307 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -140.86 133.75 31.41 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.147 179.89 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.564 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 35.4 m-85 -111.24 111.11 21.94 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.2 m -94.0 144.23 25.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.125 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.5 t -98.04 120.97 39.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -80.16 12.66 2.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.879 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.42 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 11.1 m-85 -107.49 -43.81 4.45 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.911 -179.838 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 27.2 p -125.79 6.55 7.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.879 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 57.76 38.91 27.51 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.908 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.7 tttm -106.37 132.59 52.23 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.896 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.8 m -98.88 160.44 3.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.254 -0.43 . . . . 0.0 111.169 179.838 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.0 m-85 -139.55 175.9 9.18 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.879 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mmpt? -90.49 -44.19 9.76 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.909 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -117.29 163.11 16.83 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.564 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 36.4 tttm -66.33 -61.53 1.96 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.891 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CG ' ' N ' ' A' ' 24' ' ' SER . 23.1 p80 -41.89 -49.71 4.5 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.868 179.879 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.498 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 2.2 m -44.53 -51.01 9.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.864 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.448 ' CD2' ' HB3' ' A' ' 10' ' ' PHE . 11.4 tp -70.36 -49.48 48.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.888 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 -46.14 -47.44 17.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.905 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.99 74.61 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.109 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 11.9 t60 -68.01 -38.99 83.26 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.861 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 22.5 mt -53.93 -17.66 2.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.901 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.9 mtp180 -56.25 -46.25 79.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.853 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -70.73 -17.11 20.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.133 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.42 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 12.6 m-70 -83.58 -50.39 8.28 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -99.33 79.74 2.34 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.092 -179.89 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.0 t-20 -164.74 152.84 12.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.936 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -165.77 168.46 16.02 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.861 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.273 0 N-CA-C 112.496 -0.242 . . . . 0.0 112.496 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 44.0 p -45.69 147.41 0.92 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.859 0.361 . . . . 0.0 110.901 -179.743 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 15.4 m -115.87 127.51 55.07 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.846 -179.827 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.6 151.38 5.45 Favored Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.752 -0.737 . . . . 0.0 112.486 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.3 t -89.48 84.42 6.4 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.877 0.37 . . . . 0.0 110.86 -179.748 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 t -174.31 139.51 0.61 Allowed 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.898 -179.803 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.98 84.96 0.19 Allowed Glycine 0 N--CA 1.451 -0.351 0 C-N-CA 120.782 -0.723 . . . . 0.0 112.511 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.0 mmmp? -138.71 133.57 32.45 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.773 0.32 . . . . 0.0 110.906 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.8 pp -122.44 135.04 63.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.222 -0.444 . . . . 0.0 111.126 179.842 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.4 m-85 -101.5 116.21 32.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.898 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.8 m -95.55 149.19 21.7 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.092 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 17' ' ' LYS . 37.9 t -100.4 122.08 42.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.879 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -84.54 27.48 0.71 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.895 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.414 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 5.6 m-85 -121.72 -38.34 2.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.906 -179.855 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.2 p -134.95 6.18 3.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.892 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m120 64.74 30.37 12.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.895 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 12' ' ' CYS . 27.3 ttmt -95.29 137.94 33.66 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.914 179.889 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.16 156.07 6.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.12 179.884 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.412 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 4.4 m-85 -133.69 176.35 8.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.869 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.89 -39.15 9.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.884 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.419 ' HB3' ' NE2' ' A' ' 23' ' ' HIS . 3.1 m-85 -120.17 152.0 38.3 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.926 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' HIS . 22.8 tttp -53.72 -70.58 0.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.908 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.419 ' NE2' ' HB3' ' A' ' 21' ' ' PHE . 2.6 p-80 -37.69 -37.25 0.21 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.877 179.863 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -52.22 -46.65 65.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.855 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.6 tp -71.75 -56.23 6.16 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.93 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 96.7 mm-40 -45.04 -44.1 9.87 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.904 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.64 -35.82 81.1 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.143 179.911 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.422 ' O ' ' N ' ' A' ' 30' ' ' ARG . 23.4 t60 -62.55 -48.65 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.883 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.2 mt -42.89 -23.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.909 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' HIS . 78.8 mtm180 -51.38 -45.75 62.55 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.87 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.439 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -69.18 -24.19 27.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.126 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.439 ' N ' HG13 ' A' ' 31' ' ' ILE . 14.3 m-70 -73.69 -39.71 64.17 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.815 179.913 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 37.3 p -58.8 175.77 0.25 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.127 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . 0.444 ' O ' ' C ' ' A' ' 35' ' ' GLU . 9.8 t-20 -102.05 87.02 2.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.917 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . 0.444 ' C ' ' O ' ' A' ' 34' ' ' ASN . 3.6 tp10 -34.44 136.23 0.15 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.918 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 15.1 mmtp . . . . . 0 C--N 1.329 -0.31 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.937 179.936 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.318 0 N-CA-C 112.495 -0.242 . . . . 0.0 112.495 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.0 m -119.92 -56.43 2.02 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.879 0.371 . . . . 0.0 110.838 -179.716 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.9 t 48.34 42.32 17.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.856 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -101.89 101.36 2.17 Favored Glycine 0 N--CA 1.451 -0.304 0 C-N-CA 120.745 -0.74 . . . . 0.0 112.471 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 54.7 m -84.43 43.92 1.0 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.932 0.396 . . . . 0.0 110.861 -179.744 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.6 m 60.87 41.69 14.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.868 -179.841 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.31 -136.57 0.06 OUTLIER Glycine 0 N--CA 1.451 -0.315 0 C-N-CA 120.687 -0.768 . . . . 0.0 112.49 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.542 ' HD3' ' CE1' ' A' ' 10' ' ' PHE . 1.0 OUTLIER -95.0 123.8 38.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.774 0.321 . . . . 0.0 110.904 -179.941 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.3 pt -140.93 139.77 33.58 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.147 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.57 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 39.5 m-85 -102.14 108.22 19.55 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.895 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.5 m -89.71 147.34 23.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.108 -0.497 . . . . 0.0 111.189 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 38.7 t -98.45 122.18 41.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.866 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.4 pt-20 -85.0 30.76 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.886 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.507 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 24.4 m-85 -126.72 -39.51 1.98 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.938 -179.868 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.9 p -132.81 8.93 4.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.922 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.404 HD21 ' N ' ' A' ' 16' ' ' ASN . 1.9 m-80 59.97 32.3 21.06 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -100.14 131.38 46.13 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.84 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.511 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.4 m -99.11 164.47 2.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 116.209 -0.451 . . . . 0.0 111.143 179.824 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CE1' HD12 ' A' ' 25' ' ' LEU . 5.2 m-85 -142.15 176.26 9.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.889 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 22.1 mmmt -88.04 -44.16 11.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.892 179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -115.58 177.69 4.58 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.869 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.57 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.8 ttpt -79.82 -58.83 2.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.933 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.6 p-80 -45.22 -40.66 7.57 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.908 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -51.23 -50.93 58.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.858 -179.774 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.53 HD12 ' CE1' ' A' ' 19' ' ' PHE . 26.7 tp -70.74 -51.04 29.76 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.894 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -48.15 -45.46 33.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.91 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.18 -31.24 72.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.113 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.442 ' O ' ' N ' ' A' ' 30' ' ' ARG . 12.5 t60 -69.59 -48.11 61.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.846 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.459 HD22 ' CD1' ' A' ' 25' ' ' LEU . 16.4 mt -41.68 -23.97 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.917 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 54.2 mtm180 -52.89 -43.96 66.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.892 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.415 HG13 ' N ' ' A' ' 32' ' ' HIS . 5.8 pt -69.89 -22.89 25.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.176 -0.466 . . . . 0.0 111.154 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.507 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.9 m-70 -77.24 -41.8 39.75 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.847 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 9.3 t -117.96 120.59 38.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.134 -179.893 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.0 m120 -125.14 98.48 5.68 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.89 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -100.82 38.43 1.54 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.908 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 38.0 tttt . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.85 179.997 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.302 0 N-CA-C 112.493 -0.243 . . . . 0.0 112.493 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m -84.74 49.48 1.72 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.911 0.386 . . . . 0.0 110.874 -179.756 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.2 m -148.03 161.0 42.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.872 -179.818 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.94 130.91 2.96 Favored Glycine 0 N--CA 1.451 -0.343 0 C-N-CA 120.755 -0.735 . . . . 0.0 112.48 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.8 p -122.55 144.61 48.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.911 0.386 . . . . 0.0 110.862 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 56.0 m -111.06 146.12 37.31 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.843 -179.791 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 73.69 139.38 0.45 Allowed Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.703 -0.761 . . . . 0.0 112.48 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.0 127.81 14.92 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.796 0.332 . . . . 0.0 110.869 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -116.74 133.34 63.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.222 -0.444 . . . . 0.0 111.105 179.899 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.55 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 32.4 m-85 -94.88 110.25 22.15 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.9 179.922 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.0 m -94.78 146.5 24.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.106 -179.886 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 18.3 t -98.54 122.65 42.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.854 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -81.26 15.0 2.12 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.929 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.42 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 9.6 m-85 -111.16 -44.07 3.63 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.903 -179.825 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.9 p -125.79 11.34 7.8 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.912 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 51.57 42.82 29.85 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.887 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 46.7 tttp -108.15 131.73 54.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.881 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.5 m -97.5 159.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.116 179.863 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.5 m-85 -140.97 173.47 11.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.849 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 mmtp -91.62 -44.0 9.3 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.892 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -115.98 150.39 37.27 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.851 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.55 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 17.4 ttpt -58.74 -53.19 61.13 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.928 179.929 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.474 ' CG ' ' N ' ' A' ' 24' ' ' SER . 4.1 p80 -48.2 -43.48 32.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.848 179.879 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.474 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -52.14 -49.33 63.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.823 -179.75 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.482 HD12 ' CE1' ' A' ' 19' ' ' PHE . 21.3 tp -71.39 -49.48 41.6 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.925 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.3 mm-40 -47.42 -49.36 25.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.911 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.65 -35.38 77.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.104 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 10.3 t60 -63.92 -46.22 85.76 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.447 HD21 ' CD1' ' A' ' 25' ' ' LEU . 17.7 mt -46.41 -21.6 0.19 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.92 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 92.4 mtt-85 -52.56 -45.63 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.865 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.09 -21.7 23.91 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.111 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.42 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.1 m-70 -78.44 -46.63 19.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.865 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.8 t -109.04 136.43 48.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.157 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 -60.15 120.58 10.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.885 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.0 tt0 -61.92 134.45 56.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.901 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.329 -0.286 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.913 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.319 0 N-CA-C 112.441 -0.264 . . . . 0.0 112.441 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 t -128.49 110.15 12.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.831 0.348 . . . . 0.0 110.866 -179.714 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 30.5 m -84.03 -52.78 6.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.846 -179.809 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.71 119.56 18.75 Favored Glycine 0 N--CA 1.452 -0.293 0 C-N-CA 120.722 -0.751 . . . . 0.0 112.52 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.1 p -147.75 159.29 43.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.891 0.376 . . . . 0.0 110.855 -179.726 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 59.2 m -40.44 105.85 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.871 -179.818 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 -161.65 11.03 Favored Glycine 0 N--CA 1.452 -0.267 0 C-N-CA 120.687 -0.768 . . . . 0.0 112.446 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.9 mmtp -99.6 128.97 45.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.786 0.327 . . . . 0.0 110.848 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.426 HD12 ' C ' ' A' ' 9' ' ' ILE . 2.5 pp -130.31 144.11 38.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.176 179.805 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 22.4 m-85 -110.3 116.57 31.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.878 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.1 m -87.13 150.99 23.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.15 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 49.9 t -106.49 123.3 47.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.92 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . 0.45 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 8.9 pt-20 -84.64 30.34 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.858 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.528 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 20.1 m-85 -127.5 -40.08 1.8 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.969 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.467 ' C ' ' CG ' ' A' ' 16' ' ' ASN . 26.4 p -134.42 17.9 3.66 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.916 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . 0.467 ' CG ' ' C ' ' A' ' 15' ' ' CYS . 0.2 OUTLIER 49.31 36.81 10.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.906 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.4 tttt -103.67 129.25 50.96 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.8 OUTLIER -97.47 160.69 2.95 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.119 179.886 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.1 m-85 -138.88 176.33 8.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.885 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.7 mttt -94.28 -39.82 10.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.902 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . 0.469 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 17.7 m-85 -114.52 151.81 32.72 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.925 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 57.2 tttp -61.37 -57.73 11.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.905 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.469 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 7.3 p-80 -48.42 -45.57 36.36 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.868 179.856 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.407 ' N ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -44.71 -50.91 9.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.869 -179.814 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 22.3 tp -65.92 -51.12 61.39 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.94 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.2 mt-30 -47.09 -48.5 22.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.924 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.9 -38.89 90.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . 0.421 ' O ' ' N ' ' A' ' 30' ' ' ARG . 10.4 t60 -59.76 -48.6 81.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.837 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -43.27 -22.92 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.918 -179.906 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . 0.421 ' N ' ' O ' ' A' ' 28' ' ' HIS . 74.5 mtt180 -51.67 -41.22 61.23 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.859 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . 0.447 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -73.67 -24.32 19.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.363 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.134 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.528 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.6 m-70 -74.16 -41.63 61.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.89 179.822 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.1 p -57.25 -42.93 82.42 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.118 -179.881 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 55.9 t30 53.2 42.05 32.14 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.896 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -59.35 160.19 6.99 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.87 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 10.4 mtmp? . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.871 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.341 0 N-CA-C 112.484 -0.246 . . . . 0.0 112.484 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m 48.72 42.05 18.97 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 120.832 0.349 . . . . 0.0 110.821 -179.745 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.8 m -83.09 -62.23 1.65 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.856 -179.838 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 116.7 44.02 0.61 Allowed Glycine 0 N--CA 1.451 -0.355 0 C-N-CA 120.732 -0.746 . . . . 0.0 112.495 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 35.1 t -69.04 105.34 2.39 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.863 0.363 . . . . 0.0 110.87 -179.749 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.3 t -147.9 115.21 6.24 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.823 -179.832 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 96.07 178.73 35.99 Favored Glycine 0 N--CA 1.451 -0.309 0 C-N-CA 120.742 -0.742 . . . . 0.0 112.478 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -66.64 141.73 57.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.825 0.345 . . . . 0.0 110.886 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.7 pt -132.77 143.82 38.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.117 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.57 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 m-85 -106.11 110.15 22.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.833 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.9 m -95.59 144.87 25.68 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.152 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.51 120.98 37.81 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.871 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -78.62 10.08 3.53 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.891 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -106.08 -42.59 5.06 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.917 -179.848 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -128.75 14.19 6.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.905 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 50.35 38.23 17.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.866 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.486 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 22.3 ttmt -102.12 134.99 44.48 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.864 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.428 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -101.62 160.2 3.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.095 179.875 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.486 ' CE1' ' HG2' ' A' ' 17' ' ' LYS . 10.4 m-85 -140.4 175.9 9.22 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.898 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -91.24 -50.56 5.76 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.868 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -108.73 159.8 16.47 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.858 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . 0.57 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 34.2 tttp -64.74 -48.76 73.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.888 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.8 p-80 -53.27 -44.12 67.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.849 179.897 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.458 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.46 -50.86 22.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.84 -179.742 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 21.4 tp -70.87 -50.99 29.16 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.147 -0.478 . . . . 0.0 110.923 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -45.59 -46.55 14.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.929 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.9 -30.96 70.43 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.882 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 23.6 t60 -67.42 -42.56 83.01 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.87 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.1 mt -50.27 -20.85 1.16 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.906 -179.916 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 15.3 mtp85 -53.01 -47.65 68.14 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.896 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -69.39 -17.44 21.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.082 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . . . . . . . . . 18.0 m-70 -83.5 -41.27 18.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.893 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 9.3 t -118.02 118.36 31.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.143 -179.914 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -169.48 155.97 6.45 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.856 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -142.22 135.59 29.05 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.935 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.412 ' HE2' ' N ' ' A' ' 36' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.908 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.321 0 N-CA-C 112.537 -0.225 . . . . 0.0 112.537 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.5 p -87.36 140.07 29.91 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.863 0.364 . . . . 0.0 110.871 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.2 t -54.15 118.08 3.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.883 -179.811 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.81 -67.22 0.23 Allowed Glycine 0 N--CA 1.451 -0.364 0 C-N-CA 120.746 -0.74 . . . . 0.0 112.474 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.6 t 49.22 40.82 18.83 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-O 120.87 0.367 . . . . 0.0 110.838 -179.749 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 38.1 t -121.18 149.1 43.32 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.882 -179.841 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.35 -49.56 4.17 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.768 -0.73 . . . . 0.0 112.457 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.2 tptm -54.32 134.38 45.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.717 0.294 . . . . 0.0 110.941 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . 0.411 HD12 ' CG1' ' A' ' 18' ' ' VAL . 2.7 pp -129.77 147.84 33.24 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.352 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.123 179.907 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 32.4 m-85 -107.96 116.3 31.71 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.91 179.922 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -96.15 140.45 30.84 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.182 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.2 t -92.57 122.42 34.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.879 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 -79.75 11.69 3.06 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.892 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.418 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -108.62 -45.25 3.89 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.845 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.4 p -122.62 7.09 9.45 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.865 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 55.72 38.02 29.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.826 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -103.74 134.16 47.52 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.907 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.411 ' CG1' HD12 ' A' ' 9' ' ' ILE . 1.0 OUTLIER -97.85 155.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.085 179.903 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.544 ' CE1' HD12 ' A' ' 25' ' ' LEU . 11.0 m-85 -138.71 176.26 8.85 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.878 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.9 mttm -100.3 -46.04 5.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.921 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -109.83 139.33 45.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -53.23 -45.87 68.88 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.888 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.509 ' CG ' ' N ' ' A' ' 24' ' ' SER . 8.8 p-80 -55.09 -46.63 75.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.838 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' SER . . . . . 0.509 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.69 -50.3 33.9 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.856 -179.719 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.544 HD12 ' CE1' ' A' ' 19' ' ' PHE . 14.5 tp -71.25 -50.23 34.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.953 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.6 mm-40 -45.54 -43.44 11.9 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.845 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.61 -29.68 67.24 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.103 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 12.8 t60 -70.81 -39.02 73.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.425 HD22 ' CD1' ' A' ' 25' ' ' LEU . 18.7 mt -53.43 -18.08 2.4 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.921 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 41.5 mtt180 -56.3 -48.07 77.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.914 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.7 pt -68.15 -17.65 22.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.145 179.935 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.418 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.7 m-70 -83.01 -43.14 16.7 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.896 179.877 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 4.3 t -115.93 112.6 22.11 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.153 -179.91 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 10.3 m-80 -89.65 174.06 7.95 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.862 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -84.94 30.25 0.59 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 18.1 tptp . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.9 179.952 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.318 0 N-CA-C 112.499 -0.24 . . . . 0.0 112.499 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.0 m -58.51 103.27 0.14 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 120.881 0.372 . . . . 0.0 110.829 -179.667 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.5 t -159.69 136.37 9.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.851 -179.837 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -94.41 -46.41 3.01 Favored Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.737 -0.745 . . . . 0.0 112.487 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -58.73 146.5 36.48 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.854 0.359 . . . . 0.0 110.89 -179.755 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 73.8 m -77.9 -46.91 19.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.865 -179.806 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 164.61 135.01 1.75 Allowed Glycine 0 N--CA 1.451 -0.308 0 C-N-CA 120.778 -0.725 . . . . 0.0 112.519 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . 0.415 ' C ' ' HD2' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -105.07 138.42 41.3 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.773 0.32 . . . . 0.0 110.863 -179.903 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -141.15 152.36 19.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.11 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.0 m-85 -107.6 115.75 30.72 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.9 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -100.68 146.06 27.66 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.143 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -96.78 123.14 40.4 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.869 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -82.09 14.48 2.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.91 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.417 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -110.6 -45.84 3.46 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.923 -179.857 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.5 p -122.82 8.29 9.39 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.878 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.0 m-80 55.24 37.74 29.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 48.9 tttt -106.31 134.21 49.79 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.917 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' VAL . . . . . 0.406 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.7 OUTLIER -97.62 156.71 3.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.917 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' PHE . . . . . 0.568 ' CE1' HD11 ' A' ' 25' ' ' LEU . 1.6 m-85 -132.26 176.3 8.52 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.842 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -98.34 -35.04 10.44 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.917 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -119.12 159.79 23.31 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.875 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 43.9 tttp -68.79 -58.21 4.51 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.884 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -50.1 -40.15 44.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.857 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -51.63 -49.38 62.35 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.859 -179.785 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.568 HD11 ' CE1' ' A' ' 19' ' ' PHE . 13.8 tp -69.17 -47.84 63.87 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.907 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -48.6 -49.53 36.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.876 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.38 -36.75 84.74 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.081 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 21.1 t60 -59.49 -39.82 85.01 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.847 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 19.8 mt -55.48 -23.16 24.32 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.918 -179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.5 mmp_? -47.06 -48.56 22.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.901 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.9 pt -70.68 -19.23 21.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' HIS . . . . . 0.417 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.5 m-70 -80.28 -45.16 18.39 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.857 179.9 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 37.0 p -50.43 128.95 21.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.155 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -49.81 -54.22 20.58 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.855 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -46.29 144.99 1.82 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.896 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' LYS . . . . . 0.421 ' C ' ' HD3' ' A' ' 36' ' ' LYS . 8.0 tmtm? . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.896 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.559 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 52.2 m-85 . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.904 0.383 . . . . 0.0 110.852 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 2.7 m -101.03 145.18 29.05 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.158 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 t -99.29 118.45 36.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.897 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -78.66 10.14 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.919 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.563 ' HE2' HD22 ' A' ' 29' ' ' LEU . 14.6 m-85 -103.36 -41.4 6.03 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.95 -179.848 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -131.35 13.16 5.06 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.851 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 5.8 m120 50.62 48.72 22.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.881 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 43.4 tttm -113.62 136.81 52.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.914 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.436 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.43 157.91 3.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.116 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -137.23 175.85 9.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.932 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 21.8 mmmt -90.6 -50.98 5.62 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.872 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.557 ' HB2' ' CE1' ' A' ' 23' ' ' HIS . 6.5 m-85 -114.36 168.69 9.63 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.89 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.559 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.6 ttpt -65.69 -57.6 7.69 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.909 179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.557 ' CE1' ' HB2' ' A' ' 21' ' ' PHE . 8.5 p80 -45.95 -44.3 14.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.877 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -45.7 -48.45 15.1 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.862 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 32.2 tp -70.55 -55.9 7.81 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.949 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -43.75 -45.39 7.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.935 179.91 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.77 -36.53 83.8 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.135 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.498 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.0 t60 -64.74 -43.97 91.65 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.563 HD22 ' HE2' ' A' ' 14' ' ' TYR . 25.5 mt -46.73 -20.52 0.14 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.914 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 89.8 mtt-85 -54.59 -46.49 73.79 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.838 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.498 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.15 -18.55 22.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.141 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.428 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 14.7 m-70 . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.863 179.866 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.53 ' CE2' ' HB2' ' A' ' 22' ' ' LYS . 23.6 m-85 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.926 0.393 . . . . 0.0 110.871 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.5 m -90.23 147.71 23.37 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.149 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -102.18 121.11 41.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.885 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.421 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 10.1 pt-20 -84.64 30.27 0.57 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.919 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.591 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.7 m-85 -125.44 -38.41 2.27 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.939 -179.851 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.2 p -134.53 7.73 3.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.865 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m120 61.74 32.08 18.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.7 tttt -100.55 130.34 46.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.495 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.6 m -98.08 159.83 3.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.136 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.6 m-85 -138.75 176.29 8.82 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.898 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.5 mttp -97.59 -38.95 9.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.93 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -115.95 144.95 43.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.912 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.53 ' HB2' ' CE2' ' A' ' 10' ' ' PHE . 13.9 ttpt -56.34 -55.08 37.82 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.879 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CG ' ' N ' ' A' ' 24' ' ' SER . 21.6 p80 -49.51 -45.97 47.86 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.816 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.98 -49.43 40.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.858 -179.797 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.472 HD22 ' HB3' ' A' ' 10' ' ' PHE . 15.0 tp -68.73 -49.46 58.64 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.894 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 88.9 mm-40 -50.09 -44.55 52.03 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.911 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.67 -36.6 84.78 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.079 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.557 ' CE1' HD11 ' A' ' 31' ' ' ILE . 13.1 t60 -61.97 -49.53 75.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.874 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.4 mt -41.56 -24.29 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.881 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' HIS . 46.8 mtp180 -51.1 -43.29 61.07 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.85 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.557 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -70.99 -23.81 23.93 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.146 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.8 m-70 . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 179.887 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.912 0.387 . . . . 0.0 110.858 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.54 147.86 24.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.096 -179.902 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.1 t -101.16 121.7 42.31 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.916 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.6 pt-20 -84.66 30.3 0.57 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.583 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 28.4 m-85 -125.01 -42.44 2.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.936 -179.886 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.5 p -130.66 8.15 4.9 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 11.7 m120 62.05 31.88 17.76 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.911 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 31.1 tttp -101.22 132.57 46.66 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.912 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.4 m -98.99 163.43 2.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.13 179.846 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.474 ' CE1' HD13 ' A' ' 25' ' ' LEU . 6.7 m-85 -138.86 176.11 8.98 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.878 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.1 mmmt -88.87 -48.9 7.14 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -113.53 169.28 9.08 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.1 ttpm? -66.76 -64.5 0.84 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.92 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.1 p80 -41.94 -45.17 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.881 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.02 -53.51 6.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.831 -179.777 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.543 HD11 HD21 ' A' ' 29' ' ' LEU . 18.2 tp -67.79 -53.12 29.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.877 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -44.22 -46.21 8.84 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.891 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.7 -38.69 91.87 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.096 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.403 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.7 t60 -60.79 -46.26 91.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.543 HD21 HD11 ' A' ' 25' ' ' LEU . 21.7 mt -46.39 -20.8 0.13 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.935 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 53.6 mtm180 -53.16 -43.06 66.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.835 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.404 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -73.07 -21.18 19.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.136 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.583 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.4 m-70 . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.895 179.84 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 30.8 m-85 . . . . . 0 C--O 1.232 0.155 0 CA-C-O 120.865 0.364 . . . . 0.0 110.87 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.4 m -90.08 149.11 22.63 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.9 t -102.26 122.14 43.63 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.907 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -84.67 29.61 0.6 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.927 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.51 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 19.2 m-85 -124.74 -39.95 2.24 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.929 -179.86 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.0 p -134.46 11.06 3.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.913 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.1 m-80 59.25 31.42 21.17 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.892 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 34.6 ttmt -97.58 129.55 44.7 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.901 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.459 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -98.91 161.54 3.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.135 179.877 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -138.87 176.28 8.83 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.908 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.4 mmpt? -87.52 -47.4 8.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.427 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 4.6 m-85 -116.89 167.15 11.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.91 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 7.8 ttpm? -63.99 -61.4 2.3 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.427 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.9 p-80 -42.16 -42.24 2.93 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.886 179.867 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 t -50.12 -48.36 53.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.861 -179.78 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 24.8 tp -70.58 -58.7 3.41 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.932 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.0 mm-40 -43.59 -43.81 5.87 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.86 81.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.114 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.615 ' CE1' HD11 ' A' ' 31' ' ' ILE . 19.6 t60 -62.78 -48.76 77.75 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.913 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.2 mt -41.54 -24.77 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.915 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 13.7 mtp180 -50.49 -44.52 55.92 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.885 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.88 -23.29 25.46 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.14 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.51 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 . . . . . 0 C--N 1.329 -0.287 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.908 179.875 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.505 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 64.8 m-85 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.953 0.406 . . . . 0.0 110.936 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.3 m -98.69 145.34 26.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.132 -0.486 . . . . 0.0 111.174 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.73 120.75 37.64 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.867 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -79.7 11.89 2.92 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.903 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 12.6 m-85 -107.6 -44.24 4.32 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.928 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -124.94 9.29 8.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.926 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 54.47 40.48 31.84 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.875 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -106.9 135.77 47.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.881 179.912 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.2 m -100.84 158.59 4.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.146 179.872 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.477 ' CE1' HD13 ' A' ' 25' ' ' LEU . 4.2 m-85 -137.46 176.3 8.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.872 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LYS . . . . . 0.428 ' HA ' ' CE ' ' A' ' 20' ' ' LYS . 3.1 mmpt? -95.26 -48.47 5.89 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.892 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -113.66 143.23 44.94 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.908 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.505 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 32.7 tttm -45.99 -61.09 1.9 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.895 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.442 ' CG ' ' N ' ' A' ' 24' ' ' SER . 20.6 p80 -43.09 -44.38 4.87 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.897 179.882 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.442 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.1 t -47.3 -49.86 22.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.805 -179.805 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.548 HD11 HD21 ' A' ' 29' ' ' LEU . 15.6 tp -72.48 -53.0 13.33 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.948 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.4 mm100 -44.62 -46.98 10.39 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.35 -38.1 89.83 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.1 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.448 ' CE1' HD11 ' A' ' 31' ' ' ILE . 14.9 t60 -62.95 -44.07 97.07 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.852 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.548 HD21 HD11 ' A' ' 25' ' ' LEU . 25.8 mt -47.33 -20.08 0.19 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.857 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 29.6 mtp85 -54.49 -47.15 73.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.894 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.448 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -67.91 -20.78 26.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.147 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 16.4 m-70 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.821 179.904 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.444 ' CZ ' ' HE3' ' A' ' 22' ' ' LYS . 30.3 m-85 . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.935 0.398 . . . . 0.0 110.888 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.0 m -87.66 145.4 26.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.195 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 33.8 t -97.66 123.52 41.61 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.899 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 pt-20 -84.68 28.76 0.65 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.857 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.559 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 29.3 m-85 -124.71 -40.29 2.21 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.947 -179.879 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 22.9 p -132.79 8.51 4.15 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.859 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 5.8 m120 61.15 30.5 19.39 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.894 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 43.6 tttm -96.88 133.16 41.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.919 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.449 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.38 156.41 3.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.126 179.875 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -135.09 176.3 8.79 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.889 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.1 mttt -95.83 -44.93 7.19 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.884 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 47.3 m-85 -111.44 153.91 25.44 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.91 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 26.8 ttmt -60.81 -62.1 2.11 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.905 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 23.4 p80 -44.86 -44.86 9.9 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.845 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -45.58 -52.48 10.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.875 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.461 HD11 HD21 ' A' ' 29' ' ' LEU . 15.2 tp -69.64 -52.22 27.79 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.912 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 30.3 mm100 -44.26 -44.85 8.25 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.897 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.49 -32.89 73.19 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.139 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.8 t60 -66.68 -42.02 87.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.461 HD21 HD11 ' A' ' 25' ' ' LEU . 18.6 mt -50.6 -20.0 1.07 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.895 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 32.2 mtp85 -53.59 -48.83 68.87 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.868 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.77 -17.33 22.29 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.088 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.559 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.5 m-70 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.843 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.884 0.373 . . . . 0.0 110.897 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.44 144.73 26.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.19 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -96.99 121.48 38.91 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.879 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -84.65 29.82 0.59 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.899 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.592 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 36.7 m-85 -124.63 -40.27 2.23 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.918 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -132.74 6.68 4.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.887 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.5 m120 63.97 30.49 14.14 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.869 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 24.5 tttp -98.6 131.39 44.84 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.929 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.515 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -97.87 161.02 2.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.143 179.837 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.515 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -139.44 174.45 10.5 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.857 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mttt -95.75 -36.95 10.98 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.85 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -116.42 162.36 17.66 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.91 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.3 ttpm? -72.14 -55.39 7.38 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 14.9 p80 -52.57 -39.24 61.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.846 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -50.98 -51.01 57.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.857 -179.769 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.446 HD13 ' CE1' ' A' ' 19' ' ' PHE . 15.1 tp -67.65 -51.04 54.57 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.928 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 22.5 mm100 -44.16 -46.26 8.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.935 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.64 88.23 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.099 179.898 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 17.9 t60 -63.01 -41.66 99.62 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.838 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.4 mt -51.38 -18.17 0.95 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.93 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 78.1 mtm180 -55.29 -45.88 76.2 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.871 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.61 -20.15 22.14 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.094 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.6 m-70 . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.843 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.4 m-85 . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.917 0.389 . . . . 0.0 110.928 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.1 m -87.12 152.22 22.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.148 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.61 120.76 42.47 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.854 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.44 30.84 0.53 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.928 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.576 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.1 m-85 -125.51 -40.88 2.06 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.884 -179.829 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.6 p -133.47 11.31 4.11 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.881 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.8 m120 57.87 34.65 24.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.882 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 32.5 tttp -100.29 134.11 43.71 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.885 179.882 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.523 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -98.97 163.64 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.093 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 6.5 m-85 -144.11 176.04 9.6 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.88 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -98.92 -43.75 6.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.876 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.436 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 67.4 m-85 -108.7 150.14 28.0 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.882 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.8 ttpm? -58.14 -58.5 8.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.885 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.4 p-80 -48.67 -40.05 26.66 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.852 179.887 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -47.05 -46.42 22.29 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.519 HD11 HD21 ' A' ' 29' ' ' LEU . 16.2 tp -71.82 -56.95 4.82 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.921 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -44.19 -46.23 8.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.931 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.73 -38.47 91.11 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.108 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.658 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.8 t60 -61.02 -48.98 79.28 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.903 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.519 HD21 HD11 ' A' ' 25' ' ' LEU . 23.9 mt -41.36 -24.36 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.911 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' HIS . 38.4 mtp180 -51.61 -43.11 62.44 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.891 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.658 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -71.02 -23.65 23.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.125 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.576 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.828 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.54 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 41.8 m-85 . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.971 0.415 . . . . 0.0 110.88 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.6 m -91.61 146.3 23.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.153 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.4 t -97.06 122.76 40.41 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.907 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.0 pt-20 -84.68 29.14 0.63 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.497 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 44.7 m-85 -124.52 -42.29 2.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.914 -179.86 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.1 p -130.95 10.68 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.865 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 59.72 31.46 20.86 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.866 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -97.59 133.68 41.82 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.874 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.417 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -101.47 158.28 4.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.087 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.596 ' CE1' HD13 ' A' ' 25' ' ' LEU . 3.6 m-85 -135.7 176.29 8.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.84 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mmpt? -90.53 -45.02 9.2 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.906 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 22.3 m-85 -116.01 165.39 13.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.54 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 5.6 ttpm? -65.88 -64.57 0.83 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.847 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.45 ' CG ' ' N ' ' A' ' 24' ' ' SER . 12.8 p80 -40.53 -50.7 2.96 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.892 179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.45 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -38.74 -53.88 1.62 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.872 -179.781 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.596 HD13 ' CE1' ' A' ' 19' ' ' PHE . 28.1 tp -66.29 -52.66 45.16 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.907 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -42.56 -43.65 3.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.892 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.22 -36.29 77.08 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.13 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 25.1 t60 -63.4 -40.32 96.89 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.908 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.488 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -54.22 -18.48 3.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.939 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.8 mtp85 -54.72 -47.35 73.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -69.95 -17.3 20.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.082 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.497 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.2 m-70 . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.889 179.884 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.2 m-85 . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.965 0.412 . . . . 0.0 110.854 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.8 m -96.45 147.89 23.36 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.168 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 36.1 t -100.01 121.28 41.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -84.61 28.6 0.65 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.94 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.458 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.2 m-85 -123.07 -38.35 2.61 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.9 -179.868 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.78 9.85 3.62 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.895 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 59.05 33.07 22.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.912 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.1 tttp -100.81 133.28 45.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.898 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.503 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.2 OUTLIER -96.07 161.81 2.62 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.106 179.887 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.553 ' CE1' HD13 ' A' ' 25' ' ' LEU . 2.6 m-85 -138.72 176.3 8.82 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.839 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.47 -41.62 10.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.911 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -126.42 162.48 25.47 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.898 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.4 ttpt -61.22 -68.17 0.34 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.87 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.41 ' CD2' ' H ' ' A' ' 24' ' ' SER . 2.5 p-80 -39.07 -43.02 0.97 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.89 179.897 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.41 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -50.53 -50.39 53.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.856 -179.812 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.64 HD11 HD21 ' A' ' 29' ' ' LEU . 12.9 tp -69.44 -50.5 45.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.912 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 86.2 mm-40 -45.19 -46.54 12.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.914 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.84 -35.17 79.74 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.076 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.46 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.1 t60 -64.71 -46.43 82.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.865 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.64 HD21 HD11 ' A' ' 25' ' ' LEU . 19.6 mt -45.04 -21.72 0.07 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.895 -179.925 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.401 ' N ' ' C ' ' A' ' 28' ' ' HIS . 16.1 mtp85 -52.68 -45.37 66.77 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.882 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.46 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.36 -22.85 25.97 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.139 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.458 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.0 m-70 . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.85 179.866 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.565 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 20.5 m-85 . . . . . 0 C--O 1.232 0.178 0 CA-C-O 120.951 0.405 . . . . 0.0 110.855 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.3 m -86.15 150.99 24.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.137 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.74 120.42 41.64 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.902 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -84.52 31.16 0.52 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.863 -179.93 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.595 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 45.4 m-85 -126.58 -38.55 2.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.952 -179.878 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.82 10.16 3.62 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.867 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.3 m120 58.96 33.19 22.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.853 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.546 ' HD3' ' CZ ' ' A' ' 19' ' ' PHE . 28.3 tttm -103.72 130.75 51.26 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.877 179.866 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.477 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -97.55 164.14 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.138 179.844 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.546 ' CZ ' ' HD3' ' A' ' 17' ' ' LYS . 6.2 m-85 -141.11 175.55 9.54 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.881 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp -88.05 -45.7 9.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.877 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 19.5 m-85 -119.14 153.39 34.93 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.862 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 30.0 ttmt -57.69 -57.46 12.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.909 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.492 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.7 p80 -44.42 -47.5 9.85 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.878 179.902 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.492 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.53 -50.71 22.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.805 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.627 HD11 HD21 ' A' ' 29' ' ' LEU . 14.3 tp -68.48 -50.91 48.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.939 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -43.94 -44.56 7.22 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.906 179.911 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.31 -35.98 80.55 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.454 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.3 t60 -64.25 -44.7 90.97 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.806 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.627 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -47.23 -20.05 0.17 Allowed 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 17.4 mtp85 -54.74 -46.07 74.23 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.885 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.454 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.2 -21.91 25.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.129 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.595 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.0 m-70 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.872 179.868 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.491 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 46.2 m-85 . . . . . 0 C--O 1.232 0.18 0 CA-C-O 120.929 0.395 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 3.7 m -91.71 148.71 22.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.139 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.9 t -101.67 120.21 39.99 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.902 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -84.32 30.35 0.54 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.935 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.586 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.7 m-85 -125.13 -39.33 2.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.904 -179.856 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.7 p -134.6 10.99 3.73 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.855 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 58.44 33.88 23.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.897 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -100.98 137.11 39.79 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.902 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.53 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -102.05 164.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.125 179.87 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.8 m-85 -142.88 175.89 9.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.89 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 62.1 mmtt -93.78 -47.01 6.96 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 18.0 m-85 -109.3 159.13 17.22 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.838 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 28.4 tttm -64.18 -63.04 1.25 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.87 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 12.7 p80 -42.82 -43.86 4.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.864 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.6 -53.18 7.41 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.874 -179.796 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.464 HD11 HD21 ' A' ' 29' ' ' LEU . 18.1 tp -63.93 -53.1 55.7 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.887 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 93.0 mm-40 -46.56 -45.25 18.61 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.945 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.13 -35.53 80.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.101 179.916 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.609 ' CE1' HD11 ' A' ' 31' ' ' ILE . 22.0 t60 -63.64 -47.31 81.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.464 HD21 HD11 ' A' ' 25' ' ' LEU . 20.5 mt -43.43 -23.17 0.05 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.91 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' HIS . 65.6 mtm180 -52.25 -44.86 65.11 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.855 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.609 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -70.44 -19.62 22.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.104 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.586 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.5 m-70 . . . . . 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.865 179.899 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.563 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 35.4 m-85 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.954 0.407 . . . . 0.0 110.916 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.2 m -94.0 144.23 25.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.125 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.5 t -98.04 120.97 39.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -80.16 12.66 2.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.879 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.442 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 11.1 m-85 -107.49 -43.81 4.45 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.911 -179.838 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 27.2 p -125.79 6.55 7.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.879 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.0 m120 57.76 38.91 27.51 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.908 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.7 tttm -106.37 132.59 52.23 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.896 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.8 m -98.88 160.44 3.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.254 -0.43 . . . . 0.0 111.169 179.838 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.0 m-85 -139.55 175.9 9.18 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.879 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mmpt? -90.49 -44.19 9.76 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.909 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -117.29 163.11 16.83 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.563 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 36.4 tttm -66.33 -61.53 1.96 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.891 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CG ' ' N ' ' A' ' 24' ' ' SER . 23.1 p80 -41.89 -49.71 4.5 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.868 179.879 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.498 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 2.2 m -44.53 -51.01 9.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.864 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.598 HD11 HD21 ' A' ' 29' ' ' LEU . 11.4 tp -70.36 -49.48 48.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.888 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 -46.14 -47.44 17.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.905 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.99 74.61 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.109 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 11.9 t60 -68.01 -38.99 83.26 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.861 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.598 HD21 HD11 ' A' ' 25' ' ' LEU . 22.5 mt -53.93 -17.66 2.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.901 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.9 mtp180 -56.25 -46.25 79.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.853 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -70.73 -17.11 20.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.133 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.442 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 12.6 m-70 . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.4 m-85 . . . . . 0 C--O 1.231 0.111 0 CA-C-O 120.902 0.382 . . . . 0.0 110.898 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.8 m -95.55 149.19 21.7 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.092 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 17' ' ' LYS . 37.9 t -100.4 122.08 42.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.879 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -84.54 27.48 0.71 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.895 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.438 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 5.6 m-85 -121.72 -38.34 2.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.906 -179.855 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.2 p -134.95 6.18 3.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.892 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m120 64.74 30.37 12.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.895 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 12' ' ' CYS . 27.3 ttmt -95.29 137.94 33.66 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.914 179.889 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.16 156.07 6.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.12 179.884 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.412 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 4.4 m-85 -133.69 176.35 8.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.869 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.89 -39.15 9.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.884 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.431 ' HB3' ' NE2' ' A' ' 23' ' ' HIS . 3.1 m-85 -120.17 152.0 38.3 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.926 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' HIS . 22.8 tttp -53.72 -70.58 0.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.908 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.431 ' NE2' ' HB3' ' A' ' 21' ' ' PHE . 2.6 p-80 -37.69 -37.25 0.21 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.877 179.863 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -52.22 -46.65 65.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.855 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.6 tp -71.75 -56.23 6.16 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.93 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 96.7 mm-40 -45.04 -44.1 9.87 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.904 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.64 -35.82 81.1 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.143 179.911 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.56 ' CE1' HD11 ' A' ' 31' ' ' ILE . 23.4 t60 -62.55 -48.65 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.883 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.2 mt -42.89 -23.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.909 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' HIS . 78.8 mtm180 -51.38 -45.75 62.55 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.87 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.56 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.18 -24.19 27.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.126 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.45 ' N ' HG13 ' A' ' 31' ' ' ILE . 14.3 m-70 . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.815 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.568 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 39.5 m-85 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.97 0.415 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.5 m -89.71 147.34 23.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.108 -0.497 . . . . 0.0 111.189 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 38.7 t -98.45 122.18 41.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.866 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.4 pt-20 -85.0 30.76 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.886 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.532 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 24.4 m-85 -126.72 -39.51 1.98 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.938 -179.868 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.9 p -132.81 8.93 4.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.922 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.6 m120 59.97 32.3 21.06 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.934 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -100.14 131.38 46.13 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.84 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.511 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.4 m -99.11 164.47 2.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 116.209 -0.451 . . . . 0.0 111.143 179.824 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 5.2 m-85 -142.15 176.26 9.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.889 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 22.1 mmmt -88.04 -44.16 11.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.892 179.933 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -115.58 177.69 4.58 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.869 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.568 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.8 ttpt -79.82 -58.83 2.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.933 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 31.2 p80 -45.22 -40.66 7.57 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.908 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -51.23 -50.93 58.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.858 -179.774 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.468 HD13 ' CE1' ' A' ' 19' ' ' PHE . 26.7 tp -70.74 -51.04 29.76 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.894 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -48.15 -45.46 33.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.91 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.18 -31.24 72.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.113 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.635 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.5 t60 -69.59 -48.11 61.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.846 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.4 mt -41.68 -23.97 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.917 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 54.2 mtm180 -52.89 -43.96 66.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.892 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.635 HD11 ' CE1' ' A' ' 28' ' ' HIS . 5.8 pt -69.89 -22.89 25.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.176 -0.466 . . . . 0.0 111.154 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.532 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.9 m-70 . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.847 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.551 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 32.4 m-85 . . . . . 0 C--O 1.232 0.162 0 CA-C-O 120.946 0.403 . . . . 0.0 110.9 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.0 m -94.78 146.5 24.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.106 -179.886 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 18.3 t -98.54 122.65 42.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.854 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -81.26 15.0 2.12 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.929 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.441 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 9.6 m-85 -111.16 -44.07 3.63 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.903 -179.825 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.9 p -125.79 11.34 7.8 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.912 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 5.3 m120 51.57 42.82 29.85 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.887 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 46.7 tttp -108.15 131.73 54.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.881 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.5 m -97.5 159.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.116 179.863 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.5 m-85 -140.97 173.47 11.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.849 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 mmtp -91.62 -44.0 9.3 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.892 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -115.98 150.39 37.27 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.851 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.551 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 17.4 ttpt -58.74 -53.19 61.13 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.928 179.929 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.474 ' CG ' ' N ' ' A' ' 24' ' ' SER . 4.1 p80 -48.2 -43.48 32.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.848 179.879 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.474 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -52.14 -49.33 63.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.823 -179.75 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.455 ' CD2' ' HB3' ' A' ' 10' ' ' PHE . 21.3 tp -71.39 -49.48 41.6 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.925 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.3 mm-40 -47.42 -49.36 25.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.911 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.65 -35.38 77.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.104 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 10.3 t60 -63.92 -46.22 85.76 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 17.7 mt -46.41 -21.6 0.19 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.92 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 92.4 mtt-85 -52.56 -45.63 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.865 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.405 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -70.09 -21.7 23.91 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.111 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.441 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.1 m-70 . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.865 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 22.4 m-85 . . . . . 0 C--O 1.232 0.156 0 CA-C-O 120.892 0.377 . . . . 0.0 110.878 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.1 m -87.13 150.99 23.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.15 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 49.9 t -106.49 123.3 47.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.92 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' GLU . . . . . 0.472 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 8.9 pt-20 -84.64 30.34 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.858 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.552 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 20.1 m-85 -127.5 -40.08 1.8 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.969 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.467 ' C ' ' CG ' ' A' ' 16' ' ' ASN . 26.4 p -134.42 17.9 3.66 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.916 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ASN . . . . . 0.467 ' CG ' ' C ' ' A' ' 15' ' ' CYS . 0.2 OUTLIER 49.31 36.81 10.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.906 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.4 tttt -103.67 129.25 50.96 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.509 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.8 OUTLIER -97.47 160.69 2.95 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.119 179.886 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.1 m-85 -138.88 176.33 8.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.885 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.7 mttt -94.28 -39.82 10.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.902 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' PHE . . . . . 0.424 ' CB ' ' CE1' ' A' ' 23' ' ' HIS . 17.7 m-85 -114.52 151.81 32.72 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.925 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 57.2 tttp -61.37 -57.73 11.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.905 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.424 ' CE1' ' CB ' ' A' ' 21' ' ' PHE . 14.7 p80 -48.42 -45.57 36.36 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.868 179.856 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.71 -50.91 9.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.869 -179.814 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 22.3 tp -65.92 -51.12 61.39 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.94 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.2 mt-30 -47.09 -48.5 22.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.924 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.9 -38.89 90.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.477 ' CE1' HD11 ' A' ' 31' ' ' ILE . 10.4 t60 -59.76 -48.6 81.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.837 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -43.27 -22.92 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.918 -179.906 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' ARG . . . . . 0.421 ' N ' ' O ' ' A' ' 28' ' ' HIS . 74.5 mtt180 -51.67 -41.22 61.23 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.859 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.477 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -73.67 -24.32 19.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.363 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.134 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.552 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.6 m-70 . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.89 179.822 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.566 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 m-85 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 120.967 0.413 . . . . 0.0 110.833 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.9 m -95.59 144.87 25.68 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.152 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.51 120.98 37.81 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.871 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -78.62 10.08 3.53 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.891 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -106.08 -42.59 5.06 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.917 -179.848 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -128.75 14.19 6.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.905 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.2 m120 50.35 38.23 17.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.866 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' LYS . . . . . 0.478 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 22.3 ttmt -102.12 134.99 44.48 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.864 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.428 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -101.62 160.2 3.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.095 179.875 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.478 ' CE1' ' HG2' ' A' ' 17' ' ' LYS . 10.4 m-85 -140.4 175.9 9.22 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.898 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -91.24 -50.56 5.76 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.868 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -108.73 159.8 16.47 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.858 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . 0.566 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 34.2 tttp -64.74 -48.76 73.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.888 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.8 p-80 -53.27 -44.12 67.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.849 179.897 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.458 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.46 -50.86 22.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.84 -179.742 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.474 HD11 HD21 ' A' ' 29' ' ' LEU . 21.4 tp -70.87 -50.99 29.16 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.147 -0.478 . . . . 0.0 110.923 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -45.59 -46.55 14.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.929 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.9 -30.96 70.43 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 23.6 t60 -67.42 -42.56 83.01 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.87 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.474 HD21 HD11 ' A' ' 25' ' ' LEU . 16.1 mt -50.27 -20.85 1.16 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.906 -179.916 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 15.3 mtp85 -53.01 -47.65 68.14 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.896 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -69.39 -17.44 21.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.082 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' HIS . . . . . . . . . . . . . 18.0 m-70 . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.893 179.823 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.547 ' HB3' HD22 ' A' ' 25' ' ' LEU . 32.4 m-85 . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.927 0.394 . . . . 0.0 110.91 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -96.15 140.45 30.84 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.182 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.2 t -92.57 122.42 34.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.879 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 -79.75 11.69 3.06 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.892 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -108.62 -45.25 3.89 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.845 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.4 p -122.62 7.09 9.45 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.865 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 55.72 38.02 29.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.826 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -103.74 134.16 47.52 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.907 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.409 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.0 OUTLIER -97.85 155.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.085 179.903 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.521 ' CE1' HD13 ' A' ' 25' ' ' LEU . 11.0 m-85 -138.71 176.26 8.85 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.878 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.9 mttm -100.3 -46.04 5.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.921 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -109.83 139.33 45.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -53.23 -45.87 68.88 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.888 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' HIS . . . . . 0.509 ' CG ' ' N ' ' A' ' 24' ' ' SER . 8.8 p-80 -55.09 -46.63 75.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.838 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' SER . . . . . 0.509 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.69 -50.3 33.9 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.856 -179.719 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 10' ' ' PHE . 14.5 tp -71.25 -50.23 34.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.953 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.6 mm-40 -45.54 -43.44 11.9 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.845 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.61 -29.68 67.24 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.103 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' O ' HG12 ' A' ' 31' ' ' ILE . 12.8 t60 -70.81 -39.02 73.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.837 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.7 mt -53.43 -18.08 2.4 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.921 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 41.5 mtt180 -56.3 -48.07 77.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.914 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ILE . . . . . 0.4 HG12 ' O ' ' A' ' 28' ' ' HIS . 5.7 pt -68.15 -17.65 22.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.145 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.7 m-70 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.896 179.877 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.0 m-85 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.9 0.381 . . . . 0.0 110.9 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -100.68 146.06 27.66 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.143 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -96.78 123.14 40.4 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.869 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -82.09 14.48 2.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.91 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' TYR . . . . . 0.683 ' CE2' HD22 ' A' ' 29' ' ' LEU . 13.2 m-85 -110.6 -45.84 3.46 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.923 -179.857 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.5 p -122.82 8.29 9.39 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.878 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.0 m-80 55.24 37.74 29.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 48.9 tttt -106.31 134.21 49.79 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.917 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' VAL . . . . . 0.406 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.7 OUTLIER -97.62 156.71 3.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.917 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 19' ' ' PHE . . . . . 0.556 ' CE1' HD13 ' A' ' 25' ' ' LEU . 1.6 m-85 -132.26 176.3 8.52 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.842 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -98.34 -35.04 10.44 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.917 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -119.12 159.79 23.31 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.875 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 43.9 tttp -68.79 -58.21 4.51 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.884 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -50.1 -40.15 44.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.857 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -51.63 -49.38 62.35 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.859 -179.785 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.556 HD13 ' CE1' ' A' ' 19' ' ' PHE . 13.8 tp -69.17 -47.84 63.87 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.907 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -48.6 -49.53 36.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.876 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.38 -36.75 84.74 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.081 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 21.1 t60 -59.49 -39.82 85.01 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.847 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LEU . . . . . 0.683 HD22 ' CE2' ' A' ' 14' ' ' TYR . 19.8 mt -55.48 -23.16 24.32 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.5 mmp_? -47.06 -48.56 22.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.901 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.9 pt -70.68 -19.23 21.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' HIS . . . . . 0.436 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.5 m-70 . . . . . 0 C--N 1.329 -0.308 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.857 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.45 -0.392 0 N-CA-C 112.507 -0.237 . . . . 0.0 112.507 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.1 t -130.01 152.67 49.21 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 120.89 0.376 . . . . 0.0 110.882 -179.781 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 79.2 p -58.12 -41.77 84.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.844 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -136.54 53.22 0.75 Allowed Glycine 0 N--CA 1.452 -0.281 0 C-N-CA 120.712 -0.756 . . . . 0.0 112.463 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.4 p -43.78 -48.5 8.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 120.843 0.354 . . . . 0.0 110.886 -179.794 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 37.9 m -129.09 108.87 10.71 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.859 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.86 66.22 0.44 Allowed Glycine 0 N--CA 1.451 -0.351 0 C-N-CA 120.747 -0.74 . . . . 0.0 112.503 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.8 tmmm? -62.15 132.48 52.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.764 0.316 . . . . 0.0 110.883 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.48 HD12 ' CG1' ' A' ' 18' ' ' VAL . 6.1 pt -124.18 138.97 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.106 179.85 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.559 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 52.2 m-85 -90.25 115.2 27.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.852 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 2.7 m -101.03 145.18 29.05 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.158 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 t -99.29 118.45 36.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.897 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -78.66 10.14 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.919 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.563 ' HE2' HD22 ' A' ' 29' ' ' LEU . 14.6 m-85 -103.36 -41.4 6.03 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.95 -179.848 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -131.35 13.16 5.06 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.851 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 5.8 m120 50.62 48.72 22.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.881 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 43.4 tttm -113.62 136.81 52.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.914 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.48 ' CG1' HD12 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -98.43 157.91 3.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.116 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -137.23 175.85 9.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.932 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 21.8 mmmt -90.6 -50.98 5.62 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.872 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.557 ' HB2' ' CE1' ' A' ' 23' ' ' HIS . 6.5 m-85 -114.36 168.69 9.63 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.89 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.559 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.6 ttpt -65.69 -57.6 7.69 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.909 179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.557 ' CE1' ' HB2' ' A' ' 21' ' ' PHE . 8.5 p80 -45.95 -44.3 14.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.877 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -45.7 -48.45 15.1 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.862 -179.768 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 32.2 tp -70.55 -55.9 7.81 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.949 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -43.75 -45.39 7.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.935 179.91 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.77 -36.53 83.8 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.135 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.498 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.0 t60 -64.74 -43.97 91.65 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.563 HD22 ' HE2' ' A' ' 14' ' ' TYR . 25.5 mt -46.73 -20.52 0.14 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.914 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 89.8 mtt-85 -54.59 -46.49 73.79 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.838 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.498 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.15 -18.55 22.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.141 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.428 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 14.7 m-70 -82.44 -43.79 16.84 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.863 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.516 HG23 ' O ' ' A' ' 29' ' ' LEU . 30.6 p -56.25 152.0 11.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.148 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -122.88 -176.88 3.51 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.874 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 56.47 44.5 24.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.846 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.863 179.944 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.311 0 N-CA-C 112.557 -0.217 . . . . 0.0 112.557 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.6 p -87.51 164.2 16.26 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.886 0.374 . . . . 0.0 110.842 -179.705 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.8 m -138.38 112.94 8.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.865 -179.819 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 40.8 -103.8 0.04 OUTLIER Glycine 0 N--CA 1.452 -0.298 0 C-N-CA 120.725 -0.75 . . . . 0.0 112.481 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 43.9 p 48.09 42.18 16.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.915 0.388 . . . . 0.0 110.887 -179.753 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 72.4 m -59.16 109.16 0.8 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.888 -179.835 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 151.55 -167.38 30.89 Favored Glycine 0 N--CA 1.451 -0.304 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.478 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 17.5 tptp -70.56 134.06 47.32 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-O 120.776 0.322 . . . . 0.0 110.885 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.671 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -132.43 134.92 58.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.142 179.868 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.53 ' CE2' ' HB2' ' A' ' 22' ' ' LYS . 23.6 m-85 -101.94 116.11 31.99 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.871 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.5 m -90.23 147.71 23.37 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.149 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -102.18 121.11 41.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.885 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.421 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 10.1 pt-20 -84.64 30.27 0.57 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.919 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.591 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.7 m-85 -125.44 -38.41 2.27 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.939 -179.851 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.2 p -134.53 7.73 3.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.865 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m120 61.74 32.08 18.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.7 tttt -100.55 130.34 46.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.495 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.6 m -98.08 159.83 3.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.136 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.6 m-85 -138.75 176.29 8.82 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.898 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.5 mttp -97.59 -38.95 9.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.93 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -115.95 144.95 43.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.912 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.53 ' HB2' ' CE2' ' A' ' 10' ' ' PHE . 13.9 ttpt -56.34 -55.08 37.82 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.879 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CG ' ' N ' ' A' ' 24' ' ' SER . 21.6 p80 -49.51 -45.97 47.86 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.816 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.98 -49.43 40.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.858 -179.797 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.472 HD22 ' HB3' ' A' ' 10' ' ' PHE . 15.0 tp -68.73 -49.46 58.64 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.894 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 88.9 mm-40 -50.09 -44.55 52.03 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.911 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.67 -36.6 84.78 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.079 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.557 ' CE1' HD11 ' A' ' 31' ' ' ILE . 13.1 t60 -61.97 -49.53 75.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.874 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.4 mt -41.56 -24.29 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.881 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' HIS . 46.8 mtp180 -51.1 -43.29 61.07 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.85 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.557 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -70.99 -23.81 23.93 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.146 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.8 m-70 -74.71 -42.52 58.19 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 179.887 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.433 ' O ' ' C ' ' A' ' 34' ' ' ASN . 10.9 t -117.13 36.77 4.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.165 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.433 ' C ' ' O ' ' A' ' 33' ' ' THR . 36.1 t30 -34.53 124.65 0.52 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.893 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -109.53 35.91 3.15 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.848 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 24.3 mtpp . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.897 179.958 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.324 0 N-CA-C 112.482 -0.247 . . . . 0.0 112.482 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.4 m -86.88 84.45 7.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.841 0.353 . . . . 0.0 110.883 -179.779 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.8 m -102.52 137.29 40.95 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.859 -179.79 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.75 -120.21 1.29 Allowed Glycine 0 N--CA 1.452 -0.298 0 C-N-CA 120.75 -0.738 . . . . 0.0 112.503 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 m -99.53 126.25 45.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.861 0.362 . . . . 0.0 110.906 -179.775 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.8 t -129.08 -56.2 1.18 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.888 -179.821 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.0 -148.88 18.95 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.738 -0.744 . . . . 0.0 112.507 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 20.3 mmtt -59.24 128.61 38.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.752 0.311 . . . . 0.0 110.936 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.474 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -128.06 145.75 34.73 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.121 179.892 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 -118.45 113.58 21.57 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.858 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.54 147.86 24.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.096 -179.902 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.1 t -101.16 121.7 42.31 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.916 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.6 pt-20 -84.66 30.3 0.57 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.583 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 28.4 m-85 -125.01 -42.44 2.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.936 -179.886 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.5 p -130.66 8.15 4.9 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 11.7 m120 62.05 31.88 17.76 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.911 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 31.1 tttp -101.22 132.57 46.66 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.912 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.4 m -98.99 163.43 2.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.13 179.846 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.474 ' CE1' HD13 ' A' ' 25' ' ' LEU . 6.7 m-85 -138.86 176.11 8.98 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.878 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.1 mmmt -88.87 -48.9 7.14 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -113.53 169.28 9.08 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.1 ttpm? -66.76 -64.5 0.84 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.92 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 13.1 p80 -41.94 -45.17 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.881 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.02 -53.51 6.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.831 -179.777 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.543 HD11 HD21 ' A' ' 29' ' ' LEU . 18.2 tp -67.79 -53.12 29.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.877 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -44.22 -46.21 8.84 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.891 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.7 -38.69 91.87 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.096 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.403 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.7 t60 -60.79 -46.26 91.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.543 HD21 HD11 ' A' ' 25' ' ' LEU . 21.7 mt -46.39 -20.8 0.13 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.935 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 53.6 mtm180 -53.16 -43.06 66.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.835 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.404 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -73.07 -21.18 19.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.136 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.583 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.4 m-70 -77.47 -38.93 48.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.895 179.84 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.457 ' O ' HG23 ' A' ' 33' ' ' THR . 10.2 t -121.06 120.9 36.68 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.161 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -137.2 132.53 34.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.884 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 mt-10 -45.04 155.19 0.12 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.871 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 16.3 ttmt . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.891 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.317 0 N-CA-C 112.5 -0.24 . . . . 0.0 112.5 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 70.6 m 59.01 42.2 19.62 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.852 0.358 . . . . 0.0 110.854 -179.717 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 59.3 p -123.44 -52.31 1.83 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.884 -179.84 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . 0.434 ' O ' ' C ' ' A' ' 5' ' ' SER . . . -91.66 -128.56 4.31 Favored Glycine 0 N--CA 1.452 -0.286 0 C-N-CA 120.717 -0.754 . . . . 0.0 112.461 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.434 ' C ' ' O ' ' A' ' 4' ' ' GLY . 70.1 p 35.9 42.21 0.15 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.895 0.379 . . . . 0.0 110.836 -179.741 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 71.9 m -111.59 112.11 23.59 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.838 -179.825 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.89 172.57 13.42 Favored Glycine 0 N--CA 1.451 -0.347 0 C-N-CA 120.733 -0.746 . . . . 0.0 112.495 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 tptp -66.49 139.88 57.98 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 120.8 0.333 . . . . 0.0 110.912 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.643 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -125.78 136.24 61.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.119 179.865 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 30.8 m-85 -110.99 114.48 27.81 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.87 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.4 m -90.08 149.11 22.63 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.9 t -102.26 122.14 43.63 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.907 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -84.67 29.61 0.6 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.927 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.51 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 19.2 m-85 -124.74 -39.95 2.24 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.929 -179.86 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.0 p -134.46 11.06 3.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.913 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.1 m-80 59.25 31.42 21.17 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.892 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 34.6 ttmt -97.58 129.55 44.7 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.901 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.459 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -98.91 161.54 3.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.135 179.877 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -138.87 176.28 8.83 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.908 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.4 mmpt? -87.52 -47.4 8.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.427 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 4.6 m-85 -116.89 167.15 11.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.91 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 7.8 ttpm? -63.99 -61.4 2.3 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.427 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.9 p-80 -42.16 -42.24 2.93 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.886 179.867 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 t -50.12 -48.36 53.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.861 -179.78 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 24.8 tp -70.58 -58.7 3.41 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.932 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.0 mm-40 -43.59 -43.81 5.87 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.86 81.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.114 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.615 ' CE1' HD11 ' A' ' 31' ' ' ILE . 19.6 t60 -62.78 -48.76 77.75 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.913 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.2 mt -41.54 -24.77 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.915 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 13.7 mtp180 -50.49 -44.52 55.92 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.885 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.88 -23.29 25.46 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.14 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.51 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 -75.6 -45.69 36.11 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.908 179.875 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 71.6 p -50.9 135.45 24.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.121 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.433 ' OD1' ' CD ' ' A' ' 35' ' ' GLU . 61.0 t-20 -111.85 115.71 29.47 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.909 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.433 ' CD ' ' OD1' ' A' ' 34' ' ' ASN . 2.5 mp0 58.76 43.0 19.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.871 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 13.2 ptmt . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.879 179.956 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.316 0 N-CA-C 112.493 -0.243 . . . . 0.0 112.493 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 27.5 m -51.59 -59.46 4.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.882 0.372 . . . . 0.0 110.902 -179.755 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 48.4 t -60.24 153.77 21.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.869 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 113.31 67.44 0.49 Allowed Glycine 0 N--CA 1.451 -0.356 0 C-N-CA 120.76 -0.734 . . . . 0.0 112.501 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.0 t -59.46 -42.28 91.65 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.887 0.375 . . . . 0.0 110.885 -179.766 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 85.3 p -103.58 -44.78 5.01 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.11 -0.496 . . . . 0.0 110.839 -179.779 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -174.92 150.15 10.95 Favored Glycine 0 N--CA 1.451 -0.349 0 C-N-CA 120.769 -0.729 . . . . 0.0 112.487 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.8 tmtt? -51.98 131.31 31.32 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.737 0.303 . . . . 0.0 110.87 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.674 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -122.28 134.59 65.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.146 179.864 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.505 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 64.8 m-85 -98.39 111.8 24.03 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.936 179.917 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.3 m -98.69 145.34 26.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.132 -0.486 . . . . 0.0 111.174 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.73 120.75 37.64 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.867 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -79.7 11.89 2.92 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.903 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 12.6 m-85 -107.6 -44.24 4.32 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.928 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -124.94 9.29 8.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.926 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 54.47 40.48 31.84 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.875 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -106.9 135.77 47.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.881 179.912 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.2 m -100.84 158.59 4.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.146 179.872 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.477 ' CE1' HD13 ' A' ' 25' ' ' LEU . 4.2 m-85 -137.46 176.3 8.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.872 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LYS . . . . . 0.428 ' HA ' ' CE ' ' A' ' 20' ' ' LYS . 3.1 mmpt? -95.26 -48.47 5.89 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.892 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -113.66 143.23 44.94 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.908 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.505 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 32.7 tttm -45.99 -61.09 1.9 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.895 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.442 ' CG ' ' N ' ' A' ' 24' ' ' SER . 20.6 p80 -43.09 -44.38 4.87 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.897 179.882 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.442 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.1 t -47.3 -49.86 22.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.805 -179.805 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.548 HD11 HD21 ' A' ' 29' ' ' LEU . 15.6 tp -72.48 -53.0 13.33 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.948 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.4 mm100 -44.62 -46.98 10.39 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.35 -38.1 89.83 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.1 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.448 ' CE1' HD11 ' A' ' 31' ' ' ILE . 14.9 t60 -62.95 -44.07 97.07 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.852 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.548 HD21 HD11 ' A' ' 25' ' ' LEU . 25.8 mt -47.33 -20.08 0.19 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.857 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 29.6 mtp85 -54.49 -47.15 73.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.894 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.448 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -67.91 -20.78 26.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.147 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 16.4 m-70 -79.68 -45.45 18.98 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.821 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 69.7 p -53.06 97.33 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.137 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -161.95 156.49 22.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.866 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.407 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 2.1 pp20? -117.99 123.48 45.84 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.881 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 46.3 mmtt . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.866 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.304 0 N-CA-C 112.536 -0.226 . . . . 0.0 112.536 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.2 t -125.91 96.83 4.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 120.89 0.376 . . . . 0.0 110.866 -179.798 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.6 m -129.45 125.01 35.49 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.839 -179.81 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 57.92 51.14 59.98 Favored Glycine 0 N--CA 1.451 -0.336 0 C-N-CA 120.749 -0.739 . . . . 0.0 112.496 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' SER . 11.9 t -159.25 116.05 2.66 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.895 0.379 . . . . 0.0 110.869 -179.769 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' SER . 26.1 t -37.61 -52.04 1.2 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.9 -179.816 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.52 172.62 13.46 Favored Glycine 0 N--CA 1.451 -0.333 0 C-N-CA 120.76 -0.733 . . . . 0.0 112.485 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.8 mmmt -145.1 134.75 23.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.719 0.295 . . . . 0.0 110.889 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.412 HD12 ' C ' ' A' ' 9' ' ' ILE . 2.7 pp -130.83 148.94 33.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.159 179.863 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.444 ' CZ ' ' HE3' ' A' ' 22' ' ' LYS . 30.3 m-85 -114.12 117.45 31.27 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.888 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.0 m -87.66 145.4 26.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.195 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 33.8 t -97.66 123.52 41.61 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.899 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 pt-20 -84.68 28.76 0.65 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.857 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.559 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 29.3 m-85 -124.71 -40.29 2.21 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.947 -179.879 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 22.9 p -132.79 8.51 4.15 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.859 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 5.8 m120 61.15 30.5 19.39 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.894 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 43.6 tttm -96.88 133.16 41.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.919 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.38 156.41 3.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.126 179.875 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -135.09 176.3 8.79 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.889 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.1 mttt -95.83 -44.93 7.19 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.884 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 47.3 m-85 -111.44 153.91 25.44 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.91 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 26.8 ttmt -60.81 -62.1 2.11 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.905 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 23.4 p80 -44.86 -44.86 9.9 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.845 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -45.58 -52.48 10.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.875 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.461 HD11 HD21 ' A' ' 29' ' ' LEU . 15.2 tp -69.64 -52.22 27.79 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.912 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 30.3 mm100 -44.26 -44.85 8.25 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.897 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.49 -32.89 73.19 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.139 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.8 t60 -66.68 -42.02 87.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.521 ' O ' HG22 ' A' ' 33' ' ' THR . 18.6 mt -50.6 -20.0 1.07 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.895 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 32.2 mtp85 -53.59 -48.83 68.87 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.868 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.77 -17.33 22.29 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.088 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.559 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.5 m-70 -81.97 -48.15 11.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.843 179.924 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.521 HG22 ' O ' ' A' ' 29' ' ' LEU . 1.6 t -85.93 -17.8 34.45 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.269 -0.423 . . . . 0.0 111.109 -179.89 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 9.1 t30 -134.14 136.86 44.11 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.889 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -88.54 134.63 33.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.868 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.894 179.941 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.333 0 N-CA-C 112.485 -0.246 . . . . 0.0 112.485 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.6 t 47.53 41.48 13.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.872 0.368 . . . . 0.0 110.867 -179.726 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 78.2 p -71.83 128.93 37.32 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.864 -179.814 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.29 -111.88 0.34 Allowed Glycine 0 N--CA 1.451 -0.33 0 C-N-CA 120.756 -0.735 . . . . 0.0 112.477 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.5 p 40.85 41.22 1.15 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 120.872 0.368 . . . . 0.0 110.815 -179.743 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 24.0 t -92.7 108.83 20.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.853 -179.852 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -151.65 179.52 28.2 Favored Glycine 0 N--CA 1.452 -0.292 0 C-N-CA 120.748 -0.739 . . . . 0.0 112.461 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 48.5 tptt -54.64 130.08 38.96 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.767 0.318 . . . . 0.0 110.872 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.585 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -122.58 140.3 46.81 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.11 179.842 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -100.23 114.42 27.85 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.897 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.44 144.73 26.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.19 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -96.99 121.48 38.91 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.879 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -84.65 29.82 0.59 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.899 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.592 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 36.7 m-85 -124.63 -40.27 2.23 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.918 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -132.74 6.68 4.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.887 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 8.5 m120 63.97 30.49 14.14 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.869 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 24.5 tttp -98.6 131.39 44.84 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.929 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.515 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -97.87 161.02 2.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.143 179.837 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -139.44 174.45 10.5 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.857 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mttt -95.75 -36.95 10.98 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.85 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -116.42 162.36 17.66 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.91 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.3 ttpm? -72.14 -55.39 7.38 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 14.9 p80 -52.57 -39.24 61.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.846 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -50.98 -51.01 57.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.857 -179.769 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.446 HD13 ' CE1' ' A' ' 19' ' ' PHE . 15.1 tp -67.65 -51.04 54.57 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.928 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 22.5 mm100 -44.16 -46.26 8.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.935 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.64 88.23 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.099 179.898 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 17.9 t60 -63.01 -41.66 99.62 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.838 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.4 mt -51.38 -18.17 0.95 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.93 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 78.1 mtm180 -55.29 -45.88 76.2 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.871 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.61 -20.15 22.14 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.094 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.6 m-70 -78.7 -39.17 37.33 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.843 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.492 ' O ' HG23 ' A' ' 33' ' ' THR . 4.5 t -121.36 76.63 1.26 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.118 -179.871 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -66.18 161.9 21.0 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.864 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.12 85.61 1.35 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.882 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.408 ' C ' ' HD2' ' A' ' 36' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.894 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.45 -0.373 0 N-CA-C 112.523 -0.231 . . . . 0.0 112.523 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.7 m -64.76 130.26 42.84 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 120.876 0.369 . . . . 0.0 110.793 -179.694 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.3 t -135.75 176.37 8.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.082 -0.508 . . . . 0.0 110.897 -179.823 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.45 -139.28 13.01 Favored Glycine 0 N--CA 1.451 -0.331 0 C-N-CA 120.737 -0.744 . . . . 0.0 112.52 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.5 p -98.53 125.95 43.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.9 0.381 . . . . 0.0 110.833 -179.754 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.8 m -119.33 99.83 6.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.889 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 85.55 163.74 37.96 Favored Glycine 0 N--CA 1.452 -0.272 0 C-N-CA 120.715 -0.755 . . . . 0.0 112.432 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -74.89 132.95 41.86 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.732 0.301 . . . . 0.0 110.93 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.418 HD12 HG11 ' A' ' 18' ' ' VAL . 5.6 pt -124.32 141.96 42.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.162 179.857 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.4 m-85 -99.23 113.35 25.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.928 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.1 m -87.12 152.22 22.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.148 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.61 120.76 42.47 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.854 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.44 30.84 0.53 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.928 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.576 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.1 m-85 -125.51 -40.88 2.06 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.884 -179.829 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.6 p -133.47 11.31 4.11 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.881 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.8 m120 57.87 34.65 24.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.882 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 32.5 tttp -100.29 134.11 43.71 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.885 179.882 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.523 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -98.97 163.64 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.093 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 6.5 m-85 -144.11 176.04 9.6 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.88 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -98.92 -43.75 6.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.876 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.436 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 67.4 m-85 -108.7 150.14 28.0 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.882 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.8 ttpm? -58.14 -58.5 8.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.885 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.4 p-80 -48.67 -40.05 26.66 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.852 179.887 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -47.05 -46.42 22.29 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.519 HD11 HD21 ' A' ' 29' ' ' LEU . 16.2 tp -71.82 -56.95 4.82 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.921 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -44.19 -46.23 8.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.931 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.73 -38.47 91.11 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.108 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.658 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.8 t60 -61.02 -48.98 79.28 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.903 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.519 HD21 HD11 ' A' ' 25' ' ' LEU . 23.9 mt -41.36 -24.36 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.911 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' HIS . 38.4 mtp180 -51.61 -43.11 62.44 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.891 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.658 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -71.02 -23.65 23.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.125 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.576 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 -74.8 -45.86 40.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.828 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.8 p -51.42 -41.91 61.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.097 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 -168.24 151.55 5.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.906 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -95.05 136.95 34.74 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.881 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 46.6 tttm . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.863 179.987 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.27 0 N-CA-C 112.461 -0.255 . . . . 0.0 112.461 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.3 m -80.9 102.15 9.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.868 0.366 . . . . 0.0 110.895 -179.782 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 58.5 p -107.47 -50.22 3.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.901 -179.836 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 150.5 101.45 0.23 Allowed Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.73 -0.748 . . . . 0.0 112.462 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 24.8 p -168.39 166.74 12.25 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.884 0.374 . . . . 0.0 110.838 -179.735 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 m -106.04 42.04 1.32 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.854 -179.791 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.39 102.48 2.3 Favored Glycine 0 N--CA 1.451 -0.353 0 C-N-CA 120.746 -0.74 . . . . 0.0 112.458 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.494 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 7.6 tmtm? -71.37 125.3 26.65 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.721 0.296 . . . . 0.0 110.874 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.8 pt -122.95 140.53 46.38 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.146 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.54 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 41.8 m-85 -108.81 111.64 23.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.88 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.6 m -91.61 146.3 23.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.153 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.4 t -97.06 122.76 40.41 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.907 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.0 pt-20 -84.68 29.14 0.63 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.497 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 44.7 m-85 -124.52 -42.29 2.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.914 -179.86 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.1 p -130.95 10.68 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.865 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 59.72 31.46 20.86 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.866 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -97.59 133.68 41.82 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.874 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.417 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -101.47 158.28 4.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.087 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.596 ' CE1' HD13 ' A' ' 25' ' ' LEU . 3.6 m-85 -135.7 176.29 8.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.84 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mmpt? -90.53 -45.02 9.2 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.906 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 22.3 m-85 -116.01 165.39 13.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.54 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 5.6 ttpm? -65.88 -64.57 0.83 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.847 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.45 ' CG ' ' N ' ' A' ' 24' ' ' SER . 12.8 p80 -40.53 -50.7 2.96 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.892 179.921 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.45 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -38.74 -53.88 1.62 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.872 -179.781 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.596 HD13 ' CE1' ' A' ' 19' ' ' PHE . 28.1 tp -66.29 -52.66 45.16 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.907 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -42.56 -43.65 3.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.892 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.22 -36.29 77.08 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.13 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 25.1 t60 -63.4 -40.32 96.89 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.908 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.488 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -54.22 -18.48 3.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.939 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.8 mtp85 -54.72 -47.35 73.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -69.95 -17.3 20.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.082 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.497 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.2 m-70 -79.66 -42.44 24.81 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.889 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 70.2 p -55.55 114.74 1.97 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.123 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 92.4 m-20 -104.97 102.39 11.9 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.887 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -84.89 30.22 0.59 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.884 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.911 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.28 0 N-CA-C 112.5 -0.24 . . . . 0.0 112.5 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -114.63 109.91 18.97 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.844 0.354 . . . . 0.0 110.849 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.7 p -103.14 82.24 2.05 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.829 -179.806 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 60.69 113.41 0.01 OUTLIER Glycine 0 N--CA 1.451 -0.346 0 C-N-CA 120.766 -0.731 . . . . 0.0 112.515 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 58.8 p -90.57 42.03 1.08 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.873 0.368 . . . . 0.0 110.847 -179.731 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 48.7 m -128.51 131.06 48.29 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.89 -179.817 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLY . . . . . 0.483 ' O ' HG23 ' A' ' 9' ' ' ILE . . . -144.87 123.28 1.91 Allowed Glycine 0 N--CA 1.452 -0.272 0 C-N-CA 120.676 -0.773 . . . . 0.0 112.435 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 5.9 tmtt? -35.87 131.23 0.56 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.771 0.319 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.574 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -123.69 141.41 44.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.182 179.826 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.2 m-85 -93.95 116.42 28.86 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.854 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.8 m -96.45 147.89 23.36 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.168 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 36.1 t -100.01 121.28 41.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -84.61 28.6 0.65 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.94 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.458 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.2 m-85 -123.07 -38.35 2.61 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.9 -179.868 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.78 9.85 3.62 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.895 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 59.05 33.07 22.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.912 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.1 tttp -100.81 133.28 45.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.898 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' CG1' HD13 ' A' ' 9' ' ' ILE . 0.2 OUTLIER -96.07 161.81 2.62 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.106 179.887 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.553 ' CE1' HD13 ' A' ' 25' ' ' LEU . 2.6 m-85 -138.72 176.3 8.82 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.839 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.47 -41.62 10.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.911 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -126.42 162.48 25.47 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.898 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.4 ttpt -61.22 -68.17 0.34 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.87 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.41 ' CD2' ' H ' ' A' ' 24' ' ' SER . 2.5 p-80 -39.07 -43.02 0.97 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.89 179.897 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.41 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -50.53 -50.39 53.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.856 -179.812 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.64 HD11 HD21 ' A' ' 29' ' ' LEU . 12.9 tp -69.44 -50.5 45.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.912 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 86.2 mm-40 -45.19 -46.54 12.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.914 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.84 -35.17 79.74 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.076 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.46 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.1 t60 -64.71 -46.43 82.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.865 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.64 HD21 HD11 ' A' ' 25' ' ' LEU . 19.6 mt -45.04 -21.72 0.07 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.895 -179.925 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.401 ' N ' ' C ' ' A' ' 28' ' ' HIS . 16.1 mtp85 -52.68 -45.37 66.77 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.882 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.46 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.36 -22.85 25.97 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.139 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.458 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.0 m-70 -76.05 -45.01 36.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.85 179.866 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.483 ' O ' HG23 ' A' ' 33' ' ' THR . 8.8 t -111.67 120.08 40.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.164 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 23.5 m120 -70.08 166.12 20.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.899 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -100.2 122.76 43.53 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.868 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.447 ' HD2' ' N ' ' A' ' 36' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.903 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.309 0 N-CA-C 112.507 -0.237 . . . . 0.0 112.507 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 66.6 p -60.26 133.29 55.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 120.859 0.361 . . . . 0.0 110.902 -179.727 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.5 m -67.77 -49.93 59.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.876 -179.798 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.63 -140.49 38.8 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.473 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 75.2 m -115.25 100.97 8.52 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.879 0.371 . . . . 0.0 110.928 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 m -113.79 153.3 29.33 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.859 -179.771 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 142.73 -121.3 1.72 Allowed Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.723 -0.751 . . . . 0.0 112.517 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.64 126.83 55.8 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 120.732 0.301 . . . . 0.0 110.931 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.603 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -124.91 137.31 57.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 111.117 179.906 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.565 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 20.5 m-85 -102.65 114.4 28.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.855 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.3 m -86.15 150.99 24.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.137 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.74 120.42 41.64 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.902 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -84.52 31.16 0.52 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.863 -179.93 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.595 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 45.4 m-85 -126.58 -38.55 2.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.952 -179.878 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.82 10.16 3.62 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.867 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.3 m120 58.96 33.19 22.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.853 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.546 ' HD3' ' CZ ' ' A' ' 19' ' ' PHE . 28.3 tttm -103.72 130.75 51.26 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.877 179.866 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.477 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -97.55 164.14 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.138 179.844 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.546 ' CZ ' ' HD3' ' A' ' 17' ' ' LYS . 6.2 m-85 -141.11 175.55 9.54 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.881 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp -88.05 -45.7 9.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.877 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 19.5 m-85 -119.14 153.39 34.93 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.862 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 30.0 ttmt -57.69 -57.46 12.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.909 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.492 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.7 p80 -44.42 -47.5 9.85 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.878 179.902 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.492 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.53 -50.71 22.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.805 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.627 HD11 HD21 ' A' ' 29' ' ' LEU . 14.3 tp -68.48 -50.91 48.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.939 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -43.94 -44.56 7.22 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.906 179.911 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.31 -35.98 80.55 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.454 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.3 t60 -64.25 -44.7 90.97 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.806 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.627 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -47.23 -20.05 0.17 Allowed 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 17.4 mtp85 -54.74 -46.07 74.23 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.885 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.454 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.2 -21.91 25.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.129 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.595 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.0 m-70 -77.23 -43.32 33.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.872 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 71.6 p -55.71 -40.15 72.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.124 -179.9 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -101.43 105.39 16.4 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.884 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -110.85 137.23 48.75 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.871 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.875 179.95 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.257 0 N-CA-C 112.466 -0.254 . . . . 0.0 112.466 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -130.16 99.75 5.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.858 0.361 . . . . 0.0 110.862 -179.759 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.1 t -96.03 108.68 21.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.11 -0.496 . . . . 0.0 110.823 -179.8 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.04 144.92 15.42 Favored Glycine 0 N--CA 1.451 -0.323 0 C-N-CA 120.735 -0.745 . . . . 0.0 112.453 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t -93.38 -49.37 5.97 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.855 0.359 . . . . 0.0 110.884 -179.746 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.4 t -83.21 171.58 13.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.804 -179.805 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 95.73 62.22 0.99 Allowed Glycine 0 N--CA 1.45 -0.367 0 C-N-CA 120.765 -0.731 . . . . 0.0 112.471 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.65 138.65 3.27 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.751 0.31 . . . . 0.0 110.906 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.502 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -129.49 143.96 39.56 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.117 179.878 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.491 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 46.2 m-85 -100.9 113.71 26.9 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.912 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 3.7 m -91.71 148.71 22.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.139 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.9 t -101.67 120.21 39.99 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.902 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -84.32 30.35 0.54 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.935 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.586 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.7 m-85 -125.13 -39.33 2.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.904 -179.856 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.7 p -134.6 10.99 3.73 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.855 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 58.44 33.88 23.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.897 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -100.98 137.11 39.79 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.902 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.53 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -102.05 164.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.125 179.87 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.8 m-85 -142.88 175.89 9.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.89 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 62.1 mmtt -93.78 -47.01 6.96 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 18.0 m-85 -109.3 159.13 17.22 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.838 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 28.4 tttm -64.18 -63.04 1.25 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.87 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 12.7 p80 -42.82 -43.86 4.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.864 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.6 -53.18 7.41 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.874 -179.796 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.464 HD11 HD21 ' A' ' 29' ' ' LEU . 18.1 tp -63.93 -53.1 55.7 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.887 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 93.0 mm-40 -46.56 -45.25 18.61 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.945 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.13 -35.53 80.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.101 179.916 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.609 ' CE1' HD11 ' A' ' 31' ' ' ILE . 22.0 t60 -63.64 -47.31 81.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.464 HD21 HD11 ' A' ' 25' ' ' LEU . 20.5 mt -43.43 -23.17 0.05 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.91 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' HIS . 65.6 mtm180 -52.25 -44.86 65.11 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.855 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.609 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -70.44 -19.62 22.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.104 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.586 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.5 m-70 -79.83 -42.5 24.22 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.865 179.899 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 5.0 t -116.35 130.24 56.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.192 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -43.73 125.34 4.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.852 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 55.4 tt0 -72.23 161.12 31.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.889 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.916 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.303 0 N-CA-C 112.439 -0.264 . . . . 0.0 112.439 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.5 m -156.81 161.95 39.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 120.937 0.399 . . . . 0.0 110.829 -179.754 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 20.8 m -96.62 -51.99 4.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.861 -179.83 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.87 -58.64 0.69 Allowed Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.74 -0.743 . . . . 0.0 112.495 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 53.1 p -129.71 102.23 6.25 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.891 0.377 . . . . 0.0 110.888 -179.767 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.3 p -39.48 132.57 1.52 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.882 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 170.69 154.23 9.41 Favored Glycine 0 N--CA 1.451 -0.323 0 C-N-CA 120.758 -0.734 . . . . 0.0 112.446 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 26.6 mmtm -68.41 139.58 55.78 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.744 0.307 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.711 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -140.86 133.75 31.41 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.147 179.89 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.563 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 35.4 m-85 -111.24 111.11 21.94 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.2 m -94.0 144.23 25.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.125 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.5 t -98.04 120.97 39.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -80.16 12.66 2.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.879 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.442 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 11.1 m-85 -107.49 -43.81 4.45 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.911 -179.838 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 27.2 p -125.79 6.55 7.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.879 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.0 m120 57.76 38.91 27.51 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.908 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.7 tttm -106.37 132.59 52.23 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.896 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.8 m -98.88 160.44 3.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.254 -0.43 . . . . 0.0 111.169 179.838 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.0 m-85 -139.55 175.9 9.18 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.879 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mmpt? -90.49 -44.19 9.76 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.909 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -117.29 163.11 16.83 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.563 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 36.4 tttm -66.33 -61.53 1.96 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.891 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CG ' ' N ' ' A' ' 24' ' ' SER . 23.1 p80 -41.89 -49.71 4.5 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.868 179.879 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.498 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 2.2 m -44.53 -51.01 9.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.864 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.598 HD11 HD21 ' A' ' 29' ' ' LEU . 11.4 tp -70.36 -49.48 48.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.888 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 -46.14 -47.44 17.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.905 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.99 74.61 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.109 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 11.9 t60 -68.01 -38.99 83.26 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.861 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.598 HD21 HD11 ' A' ' 25' ' ' LEU . 22.5 mt -53.93 -17.66 2.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.901 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.9 mtp180 -56.25 -46.25 79.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.853 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -70.73 -17.11 20.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.133 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.442 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 12.6 m-70 -83.58 -50.39 8.28 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.533 HG22 ' O ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -99.33 79.74 2.34 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.092 -179.89 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.0 t-20 -164.74 152.84 12.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.936 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -165.77 168.46 16.02 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.861 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.273 0 N-CA-C 112.496 -0.242 . . . . 0.0 112.496 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 44.0 p -45.69 147.41 0.92 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.859 0.361 . . . . 0.0 110.901 -179.743 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 15.4 m -115.87 127.51 55.07 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.846 -179.827 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.6 151.38 5.45 Favored Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.752 -0.737 . . . . 0.0 112.486 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.3 t -89.48 84.42 6.4 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.877 0.37 . . . . 0.0 110.86 -179.748 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 t -174.31 139.51 0.61 Allowed 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.898 -179.803 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.98 84.96 0.19 Allowed Glycine 0 N--CA 1.451 -0.351 0 C-N-CA 120.782 -0.723 . . . . 0.0 112.511 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.0 mmmp? -138.71 133.57 32.45 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.773 0.32 . . . . 0.0 110.906 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.725 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -122.44 135.04 63.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.222 -0.444 . . . . 0.0 111.126 179.842 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.4 m-85 -101.5 116.21 32.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.898 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.8 m -95.55 149.19 21.7 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.092 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 17' ' ' LYS . 37.9 t -100.4 122.08 42.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.879 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -84.54 27.48 0.71 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.895 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.438 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 5.6 m-85 -121.72 -38.34 2.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.906 -179.855 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.2 p -134.95 6.18 3.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.892 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m120 64.74 30.37 12.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.895 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 12' ' ' CYS . 27.3 ttmt -95.29 137.94 33.66 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.914 179.889 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.16 156.07 6.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.12 179.884 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.412 ' N ' ' CD1' ' A' ' 19' ' ' PHE . 4.4 m-85 -133.69 176.35 8.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.869 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.89 -39.15 9.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.884 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.431 ' HB3' ' NE2' ' A' ' 23' ' ' HIS . 3.1 m-85 -120.17 152.0 38.3 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.926 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' HIS . 22.8 tttp -53.72 -70.58 0.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.908 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.431 ' NE2' ' HB3' ' A' ' 21' ' ' PHE . 2.6 p-80 -37.69 -37.25 0.21 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.877 179.863 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -52.22 -46.65 65.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.855 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.6 tp -71.75 -56.23 6.16 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.93 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 96.7 mm-40 -45.04 -44.1 9.87 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.904 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.64 -35.82 81.1 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.143 179.911 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.56 ' CE1' HD11 ' A' ' 31' ' ' ILE . 23.4 t60 -62.55 -48.65 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.883 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.2 mt -42.89 -23.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.909 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' HIS . 78.8 mtm180 -51.38 -45.75 62.55 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.87 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.56 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.18 -24.19 27.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.126 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.45 ' N ' HG13 ' A' ' 31' ' ' ILE . 14.3 m-70 -73.69 -39.71 64.17 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.815 179.913 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 37.3 p -58.8 175.77 0.25 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.127 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' ASN . . . . . 0.444 ' O ' ' C ' ' A' ' 35' ' ' GLU . 9.8 t-20 -102.05 87.02 2.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.917 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.444 ' C ' ' O ' ' A' ' 34' ' ' ASN . 3.6 tp10 -34.44 136.23 0.15 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.918 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 15.1 mmtp . . . . . 0 C--N 1.329 -0.31 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.937 179.936 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.318 0 N-CA-C 112.495 -0.242 . . . . 0.0 112.495 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.0 m -119.92 -56.43 2.02 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.879 0.371 . . . . 0.0 110.838 -179.716 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.9 t 48.34 42.32 17.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.856 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -101.89 101.36 2.17 Favored Glycine 0 N--CA 1.451 -0.304 0 C-N-CA 120.745 -0.74 . . . . 0.0 112.471 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 54.7 m -84.43 43.92 1.0 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.932 0.396 . . . . 0.0 110.861 -179.744 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.6 m 60.87 41.69 14.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.868 -179.841 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.31 -136.57 0.06 OUTLIER Glycine 0 N--CA 1.451 -0.315 0 C-N-CA 120.687 -0.768 . . . . 0.0 112.49 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.548 ' HD3' ' CE1' ' A' ' 10' ' ' PHE . 1.0 OUTLIER -95.0 123.8 38.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.774 0.321 . . . . 0.0 110.904 -179.941 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.3 pt -140.93 139.77 33.58 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.147 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.568 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 39.5 m-85 -102.14 108.22 19.55 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.895 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.5 m -89.71 147.34 23.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.108 -0.497 . . . . 0.0 111.189 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 38.7 t -98.45 122.18 41.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.866 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.4 pt-20 -85.0 30.76 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.886 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.532 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 24.4 m-85 -126.72 -39.51 1.98 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.938 -179.868 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.9 p -132.81 8.93 4.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.922 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.6 m120 59.97 32.3 21.06 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.934 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -100.14 131.38 46.13 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.84 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.511 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.4 m -99.11 164.47 2.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 116.209 -0.451 . . . . 0.0 111.143 179.824 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 5.2 m-85 -142.15 176.26 9.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.889 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 22.1 mmmt -88.04 -44.16 11.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.892 179.933 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -115.58 177.69 4.58 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.869 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.568 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.8 ttpt -79.82 -58.83 2.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.933 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 31.2 p80 -45.22 -40.66 7.57 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.908 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -51.23 -50.93 58.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.858 -179.774 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.468 HD13 ' CE1' ' A' ' 19' ' ' PHE . 26.7 tp -70.74 -51.04 29.76 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.894 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -48.15 -45.46 33.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.91 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.18 -31.24 72.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.113 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.635 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.5 t60 -69.59 -48.11 61.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.846 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.4 mt -41.68 -23.97 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.917 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 54.2 mtm180 -52.89 -43.96 66.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.892 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.635 HD11 ' CE1' ' A' ' 28' ' ' HIS . 5.8 pt -69.89 -22.89 25.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.176 -0.466 . . . . 0.0 111.154 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.532 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.9 m-70 -77.24 -41.8 39.75 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.847 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.457 ' O ' HG23 ' A' ' 33' ' ' THR . 9.3 t -117.96 120.59 38.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.134 -179.893 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.0 m120 -125.14 98.48 5.68 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.89 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -100.82 38.43 1.54 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.908 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 38.0 tttt . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.85 179.997 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.302 0 N-CA-C 112.493 -0.243 . . . . 0.0 112.493 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m -84.74 49.48 1.72 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.911 0.386 . . . . 0.0 110.874 -179.756 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.2 m -148.03 161.0 42.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.872 -179.818 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.94 130.91 2.96 Favored Glycine 0 N--CA 1.451 -0.343 0 C-N-CA 120.755 -0.735 . . . . 0.0 112.48 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.8 p -122.55 144.61 48.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.911 0.386 . . . . 0.0 110.862 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 56.0 m -111.06 146.12 37.31 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.843 -179.791 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 73.69 139.38 0.45 Allowed Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.703 -0.761 . . . . 0.0 112.48 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.0 127.81 14.92 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.796 0.332 . . . . 0.0 110.869 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.692 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -116.74 133.34 63.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.222 -0.444 . . . . 0.0 111.105 179.899 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.551 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 32.4 m-85 -94.88 110.25 22.15 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.9 179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.0 m -94.78 146.5 24.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.106 -179.886 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 18.3 t -98.54 122.65 42.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.854 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -81.26 15.0 2.12 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.929 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.441 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 9.6 m-85 -111.16 -44.07 3.63 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.903 -179.825 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.9 p -125.79 11.34 7.8 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.912 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 5.3 m120 51.57 42.82 29.85 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.887 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 46.7 tttp -108.15 131.73 54.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.881 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.5 m -97.5 159.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.116 179.863 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.5 m-85 -140.97 173.47 11.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.849 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 mmtp -91.62 -44.0 9.3 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.892 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -115.98 150.39 37.27 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.851 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.551 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 17.4 ttpt -58.74 -53.19 61.13 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.928 179.929 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.474 ' CG ' ' N ' ' A' ' 24' ' ' SER . 4.1 p80 -48.2 -43.48 32.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.848 179.879 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.474 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -52.14 -49.33 63.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.823 -179.75 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.455 ' CD2' ' HB3' ' A' ' 10' ' ' PHE . 21.3 tp -71.39 -49.48 41.6 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.925 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.3 mm-40 -47.42 -49.36 25.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.911 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.65 -35.38 77.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.104 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 10.3 t60 -63.92 -46.22 85.76 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 17.7 mt -46.41 -21.6 0.19 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.92 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 92.4 mtt-85 -52.56 -45.63 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.865 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.405 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -70.09 -21.7 23.91 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.111 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.441 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.1 m-70 -78.44 -46.63 19.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.865 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.8 t -109.04 136.43 48.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.157 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 -60.15 120.58 10.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.885 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.0 tt0 -61.92 134.45 56.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.901 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.329 -0.286 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.913 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.319 0 N-CA-C 112.441 -0.264 . . . . 0.0 112.441 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 t -128.49 110.15 12.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.831 0.348 . . . . 0.0 110.866 -179.714 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 30.5 m -84.03 -52.78 6.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.846 -179.809 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.71 119.56 18.75 Favored Glycine 0 N--CA 1.452 -0.293 0 C-N-CA 120.722 -0.751 . . . . 0.0 112.52 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.1 p -147.75 159.29 43.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.891 0.376 . . . . 0.0 110.855 -179.726 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 59.2 m -40.44 105.85 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.871 -179.818 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 -161.65 11.03 Favored Glycine 0 N--CA 1.452 -0.267 0 C-N-CA 120.687 -0.768 . . . . 0.0 112.446 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.9 mmtp -99.6 128.97 45.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.786 0.327 . . . . 0.0 110.848 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.412 HD12 ' C ' ' A' ' 9' ' ' ILE . 2.5 pp -130.31 144.11 38.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.176 179.805 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 22.4 m-85 -110.3 116.57 31.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.878 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.1 m -87.13 150.99 23.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.15 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 49.9 t -106.49 123.3 47.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.92 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLU . . . . . 0.472 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 8.9 pt-20 -84.64 30.34 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.858 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.552 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 20.1 m-85 -127.5 -40.08 1.8 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.969 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.467 ' C ' ' CG ' ' A' ' 16' ' ' ASN . 26.4 p -134.42 17.9 3.66 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.916 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ASN . . . . . 0.467 ' CG ' ' C ' ' A' ' 15' ' ' CYS . 0.2 OUTLIER 49.31 36.81 10.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.906 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.4 tttt -103.67 129.25 50.96 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.8 OUTLIER -97.47 160.69 2.95 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.119 179.886 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.1 m-85 -138.88 176.33 8.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.885 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.7 mttt -94.28 -39.82 10.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.902 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' PHE . . . . . 0.424 ' CB ' ' CE1' ' A' ' 23' ' ' HIS . 17.7 m-85 -114.52 151.81 32.72 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.925 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 57.2 tttp -61.37 -57.73 11.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.905 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.424 ' CE1' ' CB ' ' A' ' 21' ' ' PHE . 14.7 p80 -48.42 -45.57 36.36 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.868 179.856 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.71 -50.91 9.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.869 -179.814 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 22.3 tp -65.92 -51.12 61.39 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.94 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.2 mt-30 -47.09 -48.5 22.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.924 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.9 -38.89 90.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.477 ' CE1' HD11 ' A' ' 31' ' ' ILE . 10.4 t60 -59.76 -48.6 81.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.837 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -43.27 -22.92 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.918 -179.906 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' ARG . . . . . 0.421 ' N ' ' O ' ' A' ' 28' ' ' HIS . 74.5 mtt180 -51.67 -41.22 61.23 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.859 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.477 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -73.67 -24.32 19.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.363 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.134 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.552 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.6 m-70 -74.16 -41.63 61.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.89 179.822 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.1 p -57.25 -42.93 82.42 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.118 -179.881 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 55.9 t30 53.2 42.05 32.14 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.896 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -59.35 160.19 6.99 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.87 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 10.4 mtmp? . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.871 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.341 0 N-CA-C 112.484 -0.246 . . . . 0.0 112.484 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m 48.72 42.05 18.97 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 120.832 0.349 . . . . 0.0 110.821 -179.745 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.8 m -83.09 -62.23 1.65 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.856 -179.838 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 116.7 44.02 0.61 Allowed Glycine 0 N--CA 1.451 -0.355 0 C-N-CA 120.732 -0.746 . . . . 0.0 112.495 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 35.1 t -69.04 105.34 2.39 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.863 0.363 . . . . 0.0 110.87 -179.749 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.3 t -147.9 115.21 6.24 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.823 -179.832 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 96.07 178.73 35.99 Favored Glycine 0 N--CA 1.451 -0.309 0 C-N-CA 120.742 -0.742 . . . . 0.0 112.478 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -66.64 141.73 57.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.825 0.345 . . . . 0.0 110.886 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.7 pt -132.77 143.82 38.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.117 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.566 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 m-85 -106.11 110.15 22.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.833 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.9 m -95.59 144.87 25.68 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.152 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.51 120.98 37.81 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.871 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -78.62 10.08 3.53 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.891 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -106.08 -42.59 5.06 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.917 -179.848 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -128.75 14.19 6.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.905 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.2 m120 50.35 38.23 17.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.866 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.478 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 22.3 ttmt -102.12 134.99 44.48 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.864 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.428 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -101.62 160.2 3.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.095 179.875 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.478 ' CE1' ' HG2' ' A' ' 17' ' ' LYS . 10.4 m-85 -140.4 175.9 9.22 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.898 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -91.24 -50.56 5.76 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.868 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -108.73 159.8 16.47 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.858 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . 0.566 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 34.2 tttp -64.74 -48.76 73.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.888 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.8 p-80 -53.27 -44.12 67.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.849 179.897 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.458 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.46 -50.86 22.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.84 -179.742 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.474 HD11 HD21 ' A' ' 29' ' ' LEU . 21.4 tp -70.87 -50.99 29.16 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.147 -0.478 . . . . 0.0 110.923 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -45.59 -46.55 14.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.929 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.9 -30.96 70.43 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 23.6 t60 -67.42 -42.56 83.01 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.87 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.474 HD21 HD11 ' A' ' 25' ' ' LEU . 16.1 mt -50.27 -20.85 1.16 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.906 -179.916 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 15.3 mtp85 -53.01 -47.65 68.14 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.896 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -69.39 -17.44 21.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.082 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' HIS . . . . . . . . . . . . . 18.0 m-70 -83.5 -41.27 18.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.893 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.49 ' O ' HG23 ' A' ' 33' ' ' THR . 9.3 t -118.02 118.36 31.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.143 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -169.48 155.97 6.45 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.856 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' GLU . . . . . 0.409 ' HG2' ' CE ' ' A' ' 36' ' ' LYS . 17.1 tt0 -142.22 135.59 29.05 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.935 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.417 ' HE2' ' N ' ' A' ' 36' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.908 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.321 0 N-CA-C 112.537 -0.225 . . . . 0.0 112.537 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.5 p -87.36 140.07 29.91 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.863 0.364 . . . . 0.0 110.871 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.2 t -54.15 118.08 3.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.883 -179.811 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.81 -67.22 0.23 Allowed Glycine 0 N--CA 1.451 -0.364 0 C-N-CA 120.746 -0.74 . . . . 0.0 112.474 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.6 t 49.22 40.82 18.83 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-O 120.87 0.367 . . . . 0.0 110.838 -179.749 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 38.1 t -121.18 149.1 43.32 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.882 -179.841 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.35 -49.56 4.17 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.768 -0.73 . . . . 0.0 112.457 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.2 tptm -54.32 134.38 45.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.717 0.294 . . . . 0.0 110.941 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ILE . . . . . 0.453 HD13 ' CG1' ' A' ' 18' ' ' VAL . 2.7 pp -129.77 147.84 33.24 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.352 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.123 179.907 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.547 ' HB3' HD22 ' A' ' 25' ' ' LEU . 32.4 m-85 -107.96 116.3 31.71 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.91 179.922 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -96.15 140.45 30.84 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.182 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.2 t -92.57 122.42 34.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.879 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 -79.75 11.69 3.06 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.892 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -108.62 -45.25 3.89 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.845 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.4 p -122.62 7.09 9.45 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.865 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 55.72 38.02 29.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.826 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -103.74 134.16 47.52 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.907 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.453 ' CG1' HD13 ' A' ' 9' ' ' ILE . 1.0 OUTLIER -97.85 155.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.085 179.903 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.521 ' CE1' HD13 ' A' ' 25' ' ' LEU . 11.0 m-85 -138.71 176.26 8.85 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.878 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.9 mttm -100.3 -46.04 5.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.921 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -109.83 139.33 45.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -53.23 -45.87 68.88 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.888 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.509 ' CG ' ' N ' ' A' ' 24' ' ' SER . 8.8 p-80 -55.09 -46.63 75.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.838 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' SER . . . . . 0.509 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.69 -50.3 33.9 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.856 -179.719 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 10' ' ' PHE . 14.5 tp -71.25 -50.23 34.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.953 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.6 mm-40 -45.54 -43.44 11.9 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.845 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.61 -29.68 67.24 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.103 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' O ' HG12 ' A' ' 31' ' ' ILE . 12.8 t60 -70.81 -39.02 73.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.837 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.424 ' O ' HG22 ' A' ' 33' ' ' THR . 18.7 mt -53.43 -18.08 2.4 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.921 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 41.5 mtt180 -56.3 -48.07 77.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.914 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ILE . . . . . 0.4 HG12 ' O ' ' A' ' 28' ' ' HIS . 5.7 pt -68.15 -17.65 22.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.145 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.7 m-70 -83.01 -43.14 16.7 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.896 179.877 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.454 ' O ' HG23 ' A' ' 33' ' ' THR . 4.3 t -115.93 112.6 22.11 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.153 -179.91 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 10.3 m-80 -89.65 174.06 7.95 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.862 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -84.94 30.25 0.59 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 18.1 tptp . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.9 179.952 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.318 0 N-CA-C 112.499 -0.24 . . . . 0.0 112.499 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.0 m -58.51 103.27 0.14 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 120.881 0.372 . . . . 0.0 110.829 -179.667 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.5 t -159.69 136.37 9.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.851 -179.837 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -94.41 -46.41 3.01 Favored Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.737 -0.745 . . . . 0.0 112.487 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -58.73 146.5 36.48 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.854 0.359 . . . . 0.0 110.89 -179.755 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 73.8 m -77.9 -46.91 19.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.865 -179.806 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 164.61 135.01 1.75 Allowed Glycine 0 N--CA 1.451 -0.308 0 C-N-CA 120.778 -0.725 . . . . 0.0 112.519 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.406 ' C ' ' HD2' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -105.07 138.42 41.3 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.773 0.32 . . . . 0.0 110.863 -179.903 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -141.15 152.36 19.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.11 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.0 m-85 -107.6 115.75 30.72 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.9 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -100.68 146.06 27.66 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.143 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -96.78 123.14 40.4 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.869 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -82.09 14.48 2.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.91 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.683 ' CE2' HD22 ' A' ' 29' ' ' LEU . 13.2 m-85 -110.6 -45.84 3.46 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.923 -179.857 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.5 p -122.82 8.29 9.39 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.878 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.0 m-80 55.24 37.74 29.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 48.9 tttt -106.31 134.21 49.79 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.917 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' VAL . . . . . 0.406 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.7 OUTLIER -97.62 156.71 3.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.917 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' PHE . . . . . 0.556 ' CE1' HD13 ' A' ' 25' ' ' LEU . 1.6 m-85 -132.26 176.3 8.52 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.842 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -98.34 -35.04 10.44 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.917 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -119.12 159.79 23.31 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.875 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 43.9 tttp -68.79 -58.21 4.51 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.884 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -50.1 -40.15 44.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.857 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -51.63 -49.38 62.35 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.859 -179.785 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.556 HD13 ' CE1' ' A' ' 19' ' ' PHE . 13.8 tp -69.17 -47.84 63.87 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.907 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -48.6 -49.53 36.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.876 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.38 -36.75 84.74 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.081 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 21.1 t60 -59.49 -39.82 85.01 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.847 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.683 HD22 ' CE2' ' A' ' 14' ' ' TYR . 19.8 mt -55.48 -23.16 24.32 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.5 mmp_? -47.06 -48.56 22.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.901 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.9 pt -70.68 -19.23 21.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' HIS . . . . . 0.436 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.5 m-70 -80.28 -45.16 18.39 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.857 179.9 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 37.0 p -50.43 128.95 21.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.155 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -49.81 -54.22 20.58 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.855 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -46.29 144.99 1.82 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.896 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' LYS . . . . . 0.417 ' C ' ' HD3' ' A' ' 36' ' ' LYS . 8.0 tmtm? . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.896 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.559 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 52.2 m-85 . . . . . 0 C--O 1.231 0.126 0 CA-C-O 120.904 0.383 . . . . 0.0 110.852 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 2.7 m -101.03 145.18 29.05 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.158 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 t -99.29 118.45 36.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.897 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -78.66 10.14 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.919 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.563 ' HE2' HD22 ' A' ' 29' ' ' LEU . 14.6 m-85 -103.36 -41.4 6.03 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.95 -179.848 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -131.35 13.16 5.06 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.851 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 50.62 48.72 22.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.881 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 43.4 tttm -113.62 136.81 52.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.914 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.436 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.43 157.91 3.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.116 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -137.23 175.85 9.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.932 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 21.8 mmmt -90.6 -50.98 5.62 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.872 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -114.36 168.69 9.63 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.89 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.559 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.6 ttpt -65.69 -57.6 7.69 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.909 179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.418 ' CD2' ' H ' ' A' ' 24' ' ' SER . 3.5 p-80 -45.95 -44.3 14.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.877 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.418 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.1 t -45.7 -48.45 15.1 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.862 -179.768 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 32.2 tp -70.55 -55.9 7.81 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.949 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -43.75 -45.39 7.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.935 179.91 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.77 -36.53 83.8 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.135 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.498 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.0 t60 -64.74 -43.97 91.65 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.563 HD22 ' HE2' ' A' ' 14' ' ' TYR . 25.5 mt -46.73 -20.52 0.14 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.914 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 89.8 mtt-85 -54.59 -46.49 73.79 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.838 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.498 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.15 -18.55 22.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.141 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.428 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 14.7 m-70 . . . . . 0 C--N 1.329 -0.317 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.863 179.866 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.53 ' CE2' ' HB2' ' A' ' 22' ' ' LYS . 23.6 m-85 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.926 0.393 . . . . 0.0 110.871 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.5 m -90.23 147.71 23.37 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.149 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -102.18 121.11 41.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.885 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.421 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 10.1 pt-20 -84.64 30.27 0.57 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.919 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.591 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.7 m-85 -125.44 -38.41 2.27 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.939 -179.851 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.2 p -134.53 7.73 3.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.865 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m120 61.74 32.08 18.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.7 tttt -100.55 130.34 46.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.495 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.6 m -98.08 159.83 3.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.136 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.6 m-85 -138.75 176.29 8.82 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.898 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.5 mttp -97.59 -38.95 9.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.93 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -115.95 144.95 43.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.912 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.53 ' HB2' ' CE2' ' A' ' 10' ' ' PHE . 13.9 ttpt -56.34 -55.08 37.82 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.879 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CG ' ' N ' ' A' ' 24' ' ' SER . 21.6 p80 -49.51 -45.97 47.86 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.816 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.98 -49.43 40.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.858 -179.797 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.472 HD22 ' HB3' ' A' ' 10' ' ' PHE . 15.0 tp -68.73 -49.46 58.64 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.894 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 88.9 mm-40 -50.09 -44.55 52.03 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.911 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.67 -36.6 84.78 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.079 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.557 ' CE1' HD11 ' A' ' 31' ' ' ILE . 13.1 t60 -61.97 -49.53 75.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.874 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.4 mt -41.56 -24.29 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.881 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' HIS . 46.8 mtp180 -51.1 -43.29 61.07 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.85 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.557 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -70.99 -23.81 23.93 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.146 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.8 m-70 . . . . . 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 179.887 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 . . . . . 0 C--O 1.231 0.113 0 CA-C-O 120.912 0.387 . . . . 0.0 110.858 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.54 147.86 24.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.096 -179.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.1 t -101.16 121.7 42.31 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.916 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.6 pt-20 -84.66 30.3 0.57 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.583 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 28.4 m-85 -125.01 -42.44 2.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.936 -179.886 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.5 p -130.66 8.15 4.9 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.8 m-80 62.05 31.88 17.76 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.911 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 31.1 tttp -101.22 132.57 46.66 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.912 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.4 m -98.99 163.43 2.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.13 179.846 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.474 ' CE1' HD13 ' A' ' 25' ' ' LEU . 6.7 m-85 -138.86 176.11 8.98 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.878 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.1 mmmt -88.87 -48.9 7.14 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -113.53 169.28 9.08 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.1 ttpm? -66.76 -64.5 0.84 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.92 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.5 p-80 -41.94 -45.17 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.881 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.02 -53.51 6.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.831 -179.777 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.543 HD11 HD21 ' A' ' 29' ' ' LEU . 18.2 tp -67.79 -53.12 29.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.877 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -44.22 -46.21 8.84 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.891 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.7 -38.69 91.87 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.096 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.403 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.7 t60 -60.79 -46.26 91.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.543 HD21 HD11 ' A' ' 25' ' ' LEU . 21.7 mt -46.39 -20.8 0.13 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.935 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 53.6 mtm180 -53.16 -43.06 66.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.835 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.404 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -73.07 -21.18 19.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.136 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.583 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.4 m-70 . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.895 179.84 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 30.8 m-85 . . . . . 0 C--O 1.232 0.155 0 CA-C-O 120.865 0.364 . . . . 0.0 110.87 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.4 m -90.08 149.11 22.63 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.9 t -102.26 122.14 43.63 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.907 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -84.67 29.61 0.6 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.927 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.51 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 19.2 m-85 -124.74 -39.95 2.24 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.929 -179.86 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.0 p -134.46 11.06 3.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.913 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.1 m-80 59.25 31.42 21.17 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.892 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 34.6 ttmt -97.58 129.55 44.7 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.901 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.459 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -98.91 161.54 3.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.135 179.877 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -138.87 176.28 8.83 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.908 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.4 mmpt? -87.52 -47.4 8.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.427 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 4.6 m-85 -116.89 167.15 11.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.91 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 7.8 ttpm? -63.99 -61.4 2.3 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.427 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.9 p-80 -42.16 -42.24 2.93 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.886 179.867 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 t -50.12 -48.36 53.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.861 -179.78 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 24.8 tp -70.58 -58.7 3.41 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.932 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.0 mm-40 -43.59 -43.81 5.87 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.86 81.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.114 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.615 ' CE1' HD11 ' A' ' 31' ' ' ILE . 19.6 t60 -62.78 -48.76 77.75 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.913 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.2 mt -41.54 -24.77 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.915 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 13.7 mtp180 -50.49 -44.52 55.92 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.885 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.88 -23.29 25.46 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.14 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.51 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 . . . . . 0 C--N 1.329 -0.287 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.908 179.875 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.505 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 64.8 m-85 . . . . . 0 C--O 1.232 0.138 0 CA-C-O 120.953 0.406 . . . . 0.0 110.936 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.3 m -98.69 145.34 26.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.132 -0.486 . . . . 0.0 111.174 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.73 120.75 37.64 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.867 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -79.7 11.89 2.92 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.903 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 12.6 m-85 -107.6 -44.24 4.32 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.928 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -124.94 9.29 8.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.926 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 54.47 40.48 31.84 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.875 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -106.9 135.77 47.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.881 179.912 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.2 m -100.84 158.59 4.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.146 179.872 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.477 ' CE1' HD13 ' A' ' 25' ' ' LEU . 4.2 m-85 -137.46 176.3 8.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.872 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . 0.428 ' HA ' ' CE ' ' A' ' 20' ' ' LYS . 3.1 mmpt? -95.26 -48.47 5.89 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.892 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -113.66 143.23 44.94 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.908 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.505 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 32.7 tttm -45.99 -61.09 1.9 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.895 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.442 ' CG ' ' N ' ' A' ' 24' ' ' SER . 20.6 p80 -43.09 -44.38 4.87 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.897 179.882 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.442 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.1 t -47.3 -49.86 22.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.805 -179.805 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.548 HD11 HD21 ' A' ' 29' ' ' LEU . 15.6 tp -72.48 -53.0 13.33 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.948 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.4 mm100 -44.62 -46.98 10.39 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.35 -38.1 89.83 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.1 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.448 ' CE1' HD11 ' A' ' 31' ' ' ILE . 14.9 t60 -62.95 -44.07 97.07 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.852 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.548 HD21 HD11 ' A' ' 25' ' ' LEU . 25.8 mt -47.33 -20.08 0.19 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.857 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 29.6 mtp85 -54.49 -47.15 73.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.894 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.448 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -67.91 -20.78 26.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.147 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 16.4 m-70 . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.821 179.904 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.444 ' CZ ' ' HE3' ' A' ' 22' ' ' LYS . 30.3 m-85 . . . . . 0 C--O 1.232 0.132 0 CA-C-O 120.935 0.398 . . . . 0.0 110.888 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.0 m -87.66 145.4 26.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.195 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 33.8 t -97.66 123.52 41.61 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.899 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 pt-20 -84.68 28.76 0.65 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.857 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.559 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 29.3 m-85 -124.71 -40.29 2.21 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.947 -179.879 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 22.9 p -132.79 8.51 4.15 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.859 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 61.15 30.5 19.39 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.894 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 43.6 tttm -96.88 133.16 41.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.919 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.449 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.38 156.41 3.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.126 179.875 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -135.09 176.3 8.79 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.889 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.1 mttt -95.83 -44.93 7.19 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.884 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 47.3 m-85 -111.44 153.91 25.44 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.91 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 26.8 ttmt -60.81 -62.1 2.11 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.905 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 23.4 p80 -44.86 -44.86 9.9 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.845 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -45.58 -52.48 10.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.875 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.461 HD11 HD21 ' A' ' 29' ' ' LEU . 15.2 tp -69.64 -52.22 27.79 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.912 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 30.3 mm100 -44.26 -44.85 8.25 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.897 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.49 -32.89 73.19 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.139 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.8 t60 -66.68 -42.02 87.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.461 HD21 HD11 ' A' ' 25' ' ' LEU . 18.6 mt -50.6 -20.0 1.07 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.895 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 32.2 mtp85 -53.59 -48.83 68.87 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.868 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.77 -17.33 22.29 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.088 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.559 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.5 m-70 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.843 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 120.884 0.373 . . . . 0.0 110.897 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.44 144.73 26.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.19 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -96.99 121.48 38.91 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.879 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -84.65 29.82 0.59 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.899 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.592 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 36.7 m-85 -124.63 -40.27 2.23 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.918 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -132.74 6.68 4.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.887 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 63.97 30.49 14.14 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.869 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 24.5 tttp -98.6 131.39 44.84 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.929 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.515 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -97.87 161.02 2.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.143 179.837 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.515 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -139.44 174.45 10.5 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.857 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mttt -95.75 -36.95 10.98 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.85 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -116.42 162.36 17.66 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.91 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.3 ttpm? -72.14 -55.39 7.38 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 p-80 -52.57 -39.24 61.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.846 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -50.98 -51.01 57.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.857 -179.769 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.446 HD13 ' CE1' ' A' ' 19' ' ' PHE . 15.1 tp -67.65 -51.04 54.57 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.928 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 22.5 mm100 -44.16 -46.26 8.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.935 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.64 88.23 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.099 179.898 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 17.9 t60 -63.01 -41.66 99.62 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.838 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.4 mt -51.38 -18.17 0.95 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.93 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 78.1 mtm180 -55.29 -45.88 76.2 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.871 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.61 -20.15 22.14 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.094 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.6 m-70 . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.843 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.4 m-85 . . . . . 0 C--O 1.231 0.124 0 CA-C-O 120.917 0.389 . . . . 0.0 110.928 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.1 m -87.12 152.22 22.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.148 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.61 120.76 42.47 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.854 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.44 30.84 0.53 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.928 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.576 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.1 m-85 -125.51 -40.88 2.06 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.884 -179.829 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.6 p -133.47 11.31 4.11 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.881 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 57.87 34.65 24.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.882 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 32.5 tttp -100.29 134.11 43.71 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.885 179.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.523 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -98.97 163.64 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.093 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 6.5 m-85 -144.11 176.04 9.6 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.88 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -98.92 -43.75 6.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.876 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.436 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 67.4 m-85 -108.7 150.14 28.0 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.882 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.8 ttpm? -58.14 -58.5 8.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.885 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.4 p-80 -48.67 -40.05 26.66 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.852 179.887 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -47.05 -46.42 22.29 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.519 HD11 HD21 ' A' ' 29' ' ' LEU . 16.2 tp -71.82 -56.95 4.82 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.921 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -44.19 -46.23 8.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.931 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.73 -38.47 91.11 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.108 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.658 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.8 t60 -61.02 -48.98 79.28 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.903 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.519 HD21 HD11 ' A' ' 25' ' ' LEU . 23.9 mt -41.36 -24.36 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.911 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' HIS . 38.4 mtp180 -51.61 -43.11 62.44 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.891 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.658 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -71.02 -23.65 23.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.125 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.576 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.828 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.54 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 41.8 m-85 . . . . . 0 C--O 1.231 0.096 0 CA-C-O 120.971 0.415 . . . . 0.0 110.88 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.6 m -91.61 146.3 23.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.153 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.4 t -97.06 122.76 40.41 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.907 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.0 pt-20 -84.68 29.14 0.63 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.497 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 44.7 m-85 -124.52 -42.29 2.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.914 -179.86 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.1 p -130.95 10.68 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.865 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 59.72 31.46 20.86 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.866 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -97.59 133.68 41.82 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.874 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.417 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -101.47 158.28 4.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.087 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.596 ' CE1' HD13 ' A' ' 25' ' ' LEU . 3.6 m-85 -135.7 176.29 8.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.84 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mmpt? -90.53 -45.02 9.2 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.906 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 22.3 m-85 -116.01 165.39 13.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.54 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 5.6 ttpm? -65.88 -64.57 0.83 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.847 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.45 ' CG ' ' N ' ' A' ' 24' ' ' SER . 12.8 p80 -40.53 -50.7 2.96 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.892 179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.45 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -38.74 -53.88 1.62 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.872 -179.781 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.596 HD13 ' CE1' ' A' ' 19' ' ' PHE . 28.1 tp -66.29 -52.66 45.16 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.907 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -42.56 -43.65 3.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.892 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.22 -36.29 77.08 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.13 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 25.1 t60 -63.4 -40.32 96.89 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.908 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.488 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -54.22 -18.48 3.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.939 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.8 mtp85 -54.72 -47.35 73.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -69.95 -17.3 20.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.082 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.497 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.2 m-70 . . . . . 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.889 179.884 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.2 m-85 . . . . . 0 C--O 1.231 0.105 0 CA-C-O 120.965 0.412 . . . . 0.0 110.854 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.8 m -96.45 147.89 23.36 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.168 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 36.1 t -100.01 121.28 41.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -84.61 28.6 0.65 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.94 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.458 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.2 m-85 -123.07 -38.35 2.61 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.9 -179.868 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.78 9.85 3.62 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.895 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 59.05 33.07 22.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.912 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.1 tttp -100.81 133.28 45.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.898 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.503 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.2 OUTLIER -96.07 161.81 2.62 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.106 179.887 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.553 ' CE1' HD13 ' A' ' 25' ' ' LEU . 2.6 m-85 -138.72 176.3 8.82 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.839 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.47 -41.62 10.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.911 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -126.42 162.48 25.47 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.898 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.4 ttpt -61.22 -68.17 0.34 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.87 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.41 ' CD2' ' H ' ' A' ' 24' ' ' SER . 2.5 p-80 -39.07 -43.02 0.97 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.89 179.897 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.41 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -50.53 -50.39 53.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.856 -179.812 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.64 HD11 HD21 ' A' ' 29' ' ' LEU . 12.9 tp -69.44 -50.5 45.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.912 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 86.2 mm-40 -45.19 -46.54 12.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.914 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.84 -35.17 79.74 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.076 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.46 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.1 t60 -64.71 -46.43 82.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.865 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.64 HD21 HD11 ' A' ' 25' ' ' LEU . 19.6 mt -45.04 -21.72 0.07 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.895 -179.925 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.401 ' N ' ' C ' ' A' ' 28' ' ' HIS . 16.1 mtp85 -52.68 -45.37 66.77 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.882 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.46 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.36 -22.85 25.97 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.139 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.458 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.0 m-70 . . . . . 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.85 179.866 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.565 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 20.5 m-85 . . . . . 0 C--O 1.232 0.178 0 CA-C-O 120.951 0.405 . . . . 0.0 110.855 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.3 m -86.15 150.99 24.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.137 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.74 120.42 41.64 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.902 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -84.52 31.16 0.52 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.863 -179.93 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.595 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 45.4 m-85 -126.58 -38.55 2.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.952 -179.878 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.82 10.16 3.62 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.867 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.3 m120 58.96 33.19 22.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.853 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.546 ' HD3' ' CZ ' ' A' ' 19' ' ' PHE . 28.3 tttm -103.72 130.75 51.26 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.877 179.866 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.477 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -97.55 164.14 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.138 179.844 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.546 ' CZ ' ' HD3' ' A' ' 17' ' ' LYS . 6.2 m-85 -141.11 175.55 9.54 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.881 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp -88.05 -45.7 9.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.877 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.42 ' HB2' ' CE1' ' A' ' 23' ' ' HIS . 19.5 m-85 -119.14 153.39 34.93 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.862 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 30.0 ttmt -57.69 -57.46 12.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.909 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.492 ' CG ' ' N ' ' A' ' 24' ' ' SER . 25.8 p-80 -44.42 -47.5 9.85 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.878 179.902 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.492 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.53 -50.71 22.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.805 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.627 HD11 HD21 ' A' ' 29' ' ' LEU . 14.3 tp -68.48 -50.91 48.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.939 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -43.94 -44.56 7.22 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.906 179.911 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.31 -35.98 80.55 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.454 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.3 t60 -64.25 -44.7 90.97 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.806 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.627 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -47.23 -20.05 0.17 Allowed 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 17.4 mtp85 -54.74 -46.07 74.23 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.885 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.454 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.2 -21.91 25.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.129 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.595 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.0 m-70 . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.872 179.868 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.491 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 46.2 m-85 . . . . . 0 C--O 1.232 0.18 0 CA-C-O 120.929 0.395 . . . . 0.0 110.912 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 3.7 m -91.71 148.71 22.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.139 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.9 t -101.67 120.21 39.99 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.902 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -84.32 30.35 0.54 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.935 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.586 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.7 m-85 -125.13 -39.33 2.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.904 -179.856 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.7 p -134.6 10.99 3.73 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.855 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 58.44 33.88 23.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.897 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -100.98 137.11 39.79 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.902 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.53 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -102.05 164.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.125 179.87 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.8 m-85 -142.88 175.89 9.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.89 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 62.1 mmtt -93.78 -47.01 6.96 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.506 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 18.0 m-85 -109.3 159.13 17.22 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.838 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 28.4 tttm -64.18 -63.04 1.25 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.87 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.506 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 9.4 p-80 -42.82 -43.86 4.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.864 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.6 -53.18 7.41 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.874 -179.796 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.464 HD11 HD21 ' A' ' 29' ' ' LEU . 18.1 tp -63.93 -53.1 55.7 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.887 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 93.0 mm-40 -46.56 -45.25 18.61 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.945 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.13 -35.53 80.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.101 179.916 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.609 ' CE1' HD11 ' A' ' 31' ' ' ILE . 22.0 t60 -63.64 -47.31 81.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.464 HD21 HD11 ' A' ' 25' ' ' LEU . 20.5 mt -43.43 -23.17 0.05 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.91 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' HIS . 65.6 mtm180 -52.25 -44.86 65.11 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.855 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.609 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -70.44 -19.62 22.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.104 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.586 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.5 m-70 . . . . . 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.865 179.899 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.563 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 35.4 m-85 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.954 0.407 . . . . 0.0 110.916 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.2 m -94.0 144.23 25.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.125 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.5 t -98.04 120.97 39.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -80.16 12.66 2.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.879 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.442 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 11.1 m-85 -107.49 -43.81 4.45 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.911 -179.838 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 27.2 p -125.79 6.55 7.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.879 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 57.76 38.91 27.51 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.908 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.7 tttm -106.37 132.59 52.23 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.896 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.8 m -98.88 160.44 3.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.254 -0.43 . . . . 0.0 111.169 179.838 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.0 m-85 -139.55 175.9 9.18 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.879 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mmpt? -90.49 -44.19 9.76 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.909 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -117.29 163.11 16.83 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.563 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 36.4 tttm -66.33 -61.53 1.96 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.891 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CG ' ' N ' ' A' ' 24' ' ' SER . 23.1 p80 -41.89 -49.71 4.5 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.868 179.879 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.498 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 2.2 m -44.53 -51.01 9.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.864 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.598 HD11 HD21 ' A' ' 29' ' ' LEU . 11.4 tp -70.36 -49.48 48.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.888 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 -46.14 -47.44 17.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.905 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.99 74.61 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.109 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 11.9 t60 -68.01 -38.99 83.26 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.861 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.598 HD21 HD11 ' A' ' 25' ' ' LEU . 22.5 mt -53.93 -17.66 2.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.901 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.9 mtp180 -56.25 -46.25 79.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.853 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -70.73 -17.11 20.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.133 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.442 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 12.6 m-70 . . . . . 0 C--N 1.329 -0.294 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.4 m-85 . . . . . 0 C--O 1.231 0.111 0 CA-C-O 120.902 0.382 . . . . 0.0 110.898 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.8 m -95.55 149.19 21.7 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.092 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 17' ' ' LYS . 37.9 t -100.4 122.08 42.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.879 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -84.54 27.48 0.71 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.895 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.438 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 5.6 m-85 -121.72 -38.34 2.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.906 -179.855 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.2 p -134.95 6.18 3.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.892 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m120 64.74 30.37 12.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.895 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 12' ' ' CYS . 27.3 ttmt -95.29 137.94 33.66 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.914 179.889 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.16 156.07 6.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.12 179.884 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.412 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 4.4 m-85 -133.69 176.35 8.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.869 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.89 -39.15 9.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.884 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.431 ' HB3' ' NE2' ' A' ' 23' ' ' HIS . 3.1 m-85 -120.17 152.0 38.3 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.926 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' HIS . 22.8 tttp -53.72 -70.58 0.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.908 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.431 ' NE2' ' HB3' ' A' ' 21' ' ' PHE . 2.6 p-80 -37.69 -37.25 0.21 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.877 179.863 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -52.22 -46.65 65.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.855 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.6 tp -71.75 -56.23 6.16 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.93 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 96.7 mm-40 -45.04 -44.1 9.87 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.904 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.64 -35.82 81.1 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.143 179.911 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.56 ' CE1' HD11 ' A' ' 31' ' ' ILE . 23.4 t60 -62.55 -48.65 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.883 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.2 mt -42.89 -23.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.909 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' HIS . 78.8 mtm180 -51.38 -45.75 62.55 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.87 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.56 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.18 -24.19 27.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.126 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.45 ' N ' HG13 ' A' ' 31' ' ' ILE . 14.3 m-70 . . . . . 0 C--N 1.329 -0.296 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.815 179.913 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.568 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 39.5 m-85 . . . . . 0 C--O 1.231 0.127 0 CA-C-O 120.97 0.415 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.5 m -89.71 147.34 23.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.108 -0.497 . . . . 0.0 111.189 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 38.7 t -98.45 122.18 41.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.866 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.4 pt-20 -85.0 30.76 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.886 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.532 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 24.4 m-85 -126.72 -39.51 1.98 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.938 -179.868 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.9 p -132.81 8.93 4.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.922 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.407 HD22 ' N ' ' A' ' 16' ' ' ASN . 1.9 m-80 59.97 32.3 21.06 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -100.14 131.38 46.13 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.84 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.511 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.4 m -99.11 164.47 2.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 116.209 -0.451 . . . . 0.0 111.143 179.824 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 5.2 m-85 -142.15 176.26 9.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.889 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 22.1 mmmt -88.04 -44.16 11.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.892 179.933 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -115.58 177.69 4.58 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.869 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.568 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.8 ttpt -79.82 -58.83 2.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.933 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.6 p-80 -45.22 -40.66 7.57 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.908 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -51.23 -50.93 58.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.858 -179.774 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.468 HD13 ' CE1' ' A' ' 19' ' ' PHE . 26.7 tp -70.74 -51.04 29.76 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.894 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -48.15 -45.46 33.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.91 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.18 -31.24 72.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.113 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.635 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.5 t60 -69.59 -48.11 61.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.846 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.4 mt -41.68 -23.97 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.917 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 54.2 mtm180 -52.89 -43.96 66.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.892 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.635 HD11 ' CE1' ' A' ' 28' ' ' HIS . 5.8 pt -69.89 -22.89 25.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.176 -0.466 . . . . 0.0 111.154 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.532 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.9 m-70 . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.847 179.925 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.551 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 32.4 m-85 . . . . . 0 C--O 1.232 0.162 0 CA-C-O 120.946 0.403 . . . . 0.0 110.9 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.0 m -94.78 146.5 24.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.106 -179.886 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 18.3 t -98.54 122.65 42.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.854 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -81.26 15.0 2.12 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.929 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.441 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 9.6 m-85 -111.16 -44.07 3.63 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.903 -179.825 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.9 p -125.79 11.34 7.8 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.912 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 51.57 42.82 29.85 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.887 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 46.7 tttp -108.15 131.73 54.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.881 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.5 m -97.5 159.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.116 179.863 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.5 m-85 -140.97 173.47 11.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.849 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 mmtp -91.62 -44.0 9.3 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.892 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -115.98 150.39 37.27 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.851 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.551 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 17.4 ttpt -58.74 -53.19 61.13 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.928 179.929 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.474 ' CG ' ' N ' ' A' ' 24' ' ' SER . 4.1 p80 -48.2 -43.48 32.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.848 179.879 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.474 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -52.14 -49.33 63.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.823 -179.75 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.455 ' CD2' ' HB3' ' A' ' 10' ' ' PHE . 21.3 tp -71.39 -49.48 41.6 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.925 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.3 mm-40 -47.42 -49.36 25.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.911 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.65 -35.38 77.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.104 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 10.3 t60 -63.92 -46.22 85.76 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 17.7 mt -46.41 -21.6 0.19 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.92 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 92.4 mtt-85 -52.56 -45.63 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.865 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.405 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -70.09 -21.7 23.91 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.111 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.441 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.1 m-70 . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.865 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 22.4 m-85 . . . . . 0 C--O 1.232 0.156 0 CA-C-O 120.892 0.377 . . . . 0.0 110.878 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.1 m -87.13 150.99 23.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.15 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 49.9 t -106.49 123.3 47.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.92 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . 0.472 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 8.9 pt-20 -84.64 30.34 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.858 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.552 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 20.1 m-85 -127.5 -40.08 1.8 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.969 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.467 ' C ' ' CG ' ' A' ' 16' ' ' ASN . 26.4 p -134.42 17.9 3.66 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.916 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . 0.467 ' CG ' ' C ' ' A' ' 15' ' ' CYS . 0.2 OUTLIER 49.31 36.81 10.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.906 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.4 tttt -103.67 129.25 50.96 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.509 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.8 OUTLIER -97.47 160.69 2.95 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.119 179.886 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.1 m-85 -138.88 176.33 8.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.885 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.7 mttt -94.28 -39.82 10.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.902 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . 0.483 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 17.7 m-85 -114.52 151.81 32.72 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.925 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 57.2 tttp -61.37 -57.73 11.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.905 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.483 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 7.3 p-80 -48.42 -45.57 36.36 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.868 179.856 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.407 ' N ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -44.71 -50.91 9.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.869 -179.814 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 22.3 tp -65.92 -51.12 61.39 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.94 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.2 mt-30 -47.09 -48.5 22.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.924 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.9 -38.89 90.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.477 ' CE1' HD11 ' A' ' 31' ' ' ILE . 10.4 t60 -59.76 -48.6 81.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.837 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -43.27 -22.92 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.918 -179.906 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . 0.421 ' N ' ' O ' ' A' ' 28' ' ' HIS . 74.5 mtt180 -51.67 -41.22 61.23 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.859 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.477 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -73.67 -24.32 19.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.363 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.134 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.552 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.6 m-70 . . . . . 0 C--N 1.33 -0.275 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.89 179.822 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.566 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 m-85 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 120.967 0.413 . . . . 0.0 110.833 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.9 m -95.59 144.87 25.68 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.152 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.51 120.98 37.81 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.871 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -78.62 10.08 3.53 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.891 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -106.08 -42.59 5.06 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.917 -179.848 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -128.75 14.19 6.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.905 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 50.35 38.23 17.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.866 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . 0.478 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 22.3 ttmt -102.12 134.99 44.48 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.864 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.428 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -101.62 160.2 3.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.095 179.875 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.478 ' CE1' ' HG2' ' A' ' 17' ' ' LYS . 10.4 m-85 -140.4 175.9 9.22 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.898 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -91.24 -50.56 5.76 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.868 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -108.73 159.8 16.47 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.858 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . 0.566 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 34.2 tttp -64.74 -48.76 73.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.888 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.8 p-80 -53.27 -44.12 67.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.849 179.897 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.458 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.46 -50.86 22.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.84 -179.742 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.474 HD11 HD21 ' A' ' 29' ' ' LEU . 21.4 tp -70.87 -50.99 29.16 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.147 -0.478 . . . . 0.0 110.923 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -45.59 -46.55 14.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.929 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.9 -30.96 70.43 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 23.6 t60 -67.42 -42.56 83.01 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.87 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.474 HD21 HD11 ' A' ' 25' ' ' LEU . 16.1 mt -50.27 -20.85 1.16 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.906 -179.916 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 15.3 mtp85 -53.01 -47.65 68.14 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.896 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -69.39 -17.44 21.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.082 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . . . . . . . . . 18.0 m-70 . . . . . 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.893 179.823 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.547 ' HB3' HD22 ' A' ' 25' ' ' LEU . 32.4 m-85 . . . . . 0 C--O 1.231 0.098 0 CA-C-O 120.927 0.394 . . . . 0.0 110.91 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -96.15 140.45 30.84 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.182 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.2 t -92.57 122.42 34.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.879 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 -79.75 11.69 3.06 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.892 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -108.62 -45.25 3.89 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.845 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.4 p -122.62 7.09 9.45 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.865 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 55.72 38.02 29.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.826 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -103.74 134.16 47.52 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.907 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.409 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.0 OUTLIER -97.85 155.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.085 179.903 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.521 ' CE1' HD13 ' A' ' 25' ' ' LEU . 11.0 m-85 -138.71 176.26 8.85 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.878 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.9 mttm -100.3 -46.04 5.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.921 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -109.83 139.33 45.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -53.23 -45.87 68.88 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.888 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . 0.509 ' CG ' ' N ' ' A' ' 24' ' ' SER . 8.8 p-80 -55.09 -46.63 75.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.838 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . 0.509 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.69 -50.3 33.9 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.856 -179.719 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 10' ' ' PHE . 14.5 tp -71.25 -50.23 34.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.953 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.6 mm-40 -45.54 -43.44 11.9 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.845 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.61 -29.68 67.24 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.103 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . 0.4 ' O ' HG12 ' A' ' 31' ' ' ILE . 12.8 t60 -70.81 -39.02 73.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.837 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.7 mt -53.43 -18.08 2.4 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.921 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 41.5 mtt180 -56.3 -48.07 77.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.914 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . 0.4 HG12 ' O ' ' A' ' 28' ' ' HIS . 5.7 pt -68.15 -17.65 22.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.145 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.7 m-70 . . . . . 0 C--N 1.329 -0.306 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.896 179.877 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.0 m-85 . . . . . 0 C--O 1.231 0.119 0 CA-C-O 120.9 0.381 . . . . 0.0 110.9 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -100.68 146.06 27.66 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.143 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -96.78 123.14 40.4 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.869 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -82.09 14.48 2.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.91 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' TYR . . . . . 0.683 ' CE2' HD22 ' A' ' 29' ' ' LEU . 13.2 m-85 -110.6 -45.84 3.46 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.923 -179.857 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.5 p -122.82 8.29 9.39 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.878 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.0 m-80 55.24 37.74 29.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 48.9 tttt -106.31 134.21 49.79 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.917 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' VAL . . . . . 0.406 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.7 OUTLIER -97.62 156.71 3.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.917 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' PHE . . . . . 0.556 ' CE1' HD13 ' A' ' 25' ' ' LEU . 1.6 m-85 -132.26 176.3 8.52 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.842 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -98.34 -35.04 10.44 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.917 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -119.12 159.79 23.31 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.875 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 43.9 tttp -68.79 -58.21 4.51 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.884 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -50.1 -40.15 44.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.857 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -51.63 -49.38 62.35 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.859 -179.785 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.556 HD13 ' CE1' ' A' ' 19' ' ' PHE . 13.8 tp -69.17 -47.84 63.87 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.907 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -48.6 -49.53 36.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.876 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.38 -36.75 84.74 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.081 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 21.1 t60 -59.49 -39.82 85.01 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.847 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LEU . . . . . 0.683 HD22 ' CE2' ' A' ' 14' ' ' TYR . 19.8 mt -55.48 -23.16 24.32 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.5 mmp_? -47.06 -48.56 22.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.901 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.9 pt -70.68 -19.23 21.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' HIS . . . . . 0.436 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.5 m-70 . . . . . 0 C--N 1.329 -0.308 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.857 179.9 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.45 -0.392 0 N-CA-C 112.507 -0.237 . . . . 0.0 112.507 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 22.1 t -130.01 152.67 49.21 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-O 120.89 0.376 . . . . 0.0 110.882 -179.781 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 79.2 p -58.12 -41.77 84.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.844 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -136.54 53.22 0.75 Allowed Glycine 0 N--CA 1.452 -0.281 0 C-N-CA 120.712 -0.756 . . . . 0.0 112.463 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 78.4 p -43.78 -48.5 8.13 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 120.843 0.354 . . . . 0.0 110.886 -179.794 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 37.9 m -129.09 108.87 10.71 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.859 -179.834 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -101.86 66.22 0.44 Allowed Glycine 0 N--CA 1.451 -0.351 0 C-N-CA 120.747 -0.74 . . . . 0.0 112.503 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.8 tmmm? -62.15 132.48 52.94 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 120.764 0.316 . . . . 0.0 110.883 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.48 HD12 ' CG1' ' A' ' 18' ' ' VAL . 6.1 pt -124.18 138.97 51.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.106 179.85 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.559 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 52.2 m-85 -90.25 115.2 27.29 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.852 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 2.7 m -101.03 145.18 29.05 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.133 -0.485 . . . . 0.0 111.158 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 12.1 t -99.29 118.45 36.0 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.897 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -78.66 10.14 3.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.919 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.563 ' HE2' HD22 ' A' ' 29' ' ' LEU . 14.6 m-85 -103.36 -41.4 6.03 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.95 -179.848 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -131.35 13.16 5.06 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.851 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m-80 50.62 48.72 22.18 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.881 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 43.4 tttm -113.62 136.81 52.42 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.914 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.48 ' CG1' HD12 ' A' ' 9' ' ' ILE . 0.4 OUTLIER -98.43 157.91 3.52 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.314 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.116 179.902 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.436 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -137.23 175.85 9.24 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.932 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 21.8 mmmt -90.6 -50.98 5.62 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.872 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -114.36 168.69 9.63 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.89 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.559 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.6 ttpt -65.69 -57.6 7.69 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.909 179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.418 ' CD2' ' H ' ' A' ' 24' ' ' SER . 3.5 p-80 -45.95 -44.3 14.71 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.205 -0.452 . . . . 0.0 110.877 179.888 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.418 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.1 t -45.7 -48.45 15.1 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.862 -179.768 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 32.2 tp -70.55 -55.9 7.81 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.156 -0.475 . . . . 0.0 110.949 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 44.7 mm-40 -43.75 -45.39 7.15 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.935 179.91 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.77 -36.53 83.8 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.135 179.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.498 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.0 t60 -64.74 -43.97 91.65 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.563 HD22 ' HE2' ' A' ' 14' ' ' TYR . 25.5 mt -46.73 -20.52 0.14 Allowed 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.914 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 89.8 mtt-85 -54.59 -46.49 73.79 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.838 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.498 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.15 -18.55 22.88 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.349 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.141 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.428 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 14.7 m-70 -82.44 -43.79 16.84 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.863 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.516 HG23 ' O ' ' A' ' 29' ' ' LEU . 30.6 p -56.25 152.0 11.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.148 -179.926 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.0 p-10 -122.88 -176.88 3.51 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.874 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 56.47 44.5 24.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.846 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 41.4 mtpt . . . . . 0 C--N 1.329 -0.326 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.863 179.944 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.311 0 N-CA-C 112.557 -0.217 . . . . 0.0 112.557 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 24.6 p -87.51 164.2 16.26 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.886 0.374 . . . . 0.0 110.842 -179.705 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.8 m -138.38 112.94 8.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.865 -179.819 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 40.8 -103.8 0.04 OUTLIER Glycine 0 N--CA 1.452 -0.298 0 C-N-CA 120.725 -0.75 . . . . 0.0 112.481 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 43.9 p 48.09 42.18 16.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.915 0.388 . . . . 0.0 110.887 -179.753 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 72.4 m -59.16 109.16 0.8 Allowed 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.888 -179.835 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 151.55 -167.38 30.89 Favored Glycine 0 N--CA 1.451 -0.304 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.478 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 17.5 tptp -70.56 134.06 47.32 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-O 120.776 0.322 . . . . 0.0 110.885 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.671 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -132.43 134.92 58.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.142 179.868 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.53 ' CE2' ' HB2' ' A' ' 22' ' ' LYS . 23.6 m-85 -101.94 116.11 31.99 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.871 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.5 m -90.23 147.71 23.37 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.149 -179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -102.18 121.11 41.6 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.885 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.421 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 10.1 pt-20 -84.64 30.27 0.57 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.919 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.591 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.7 m-85 -125.44 -38.41 2.27 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.939 -179.851 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.2 p -134.53 7.73 3.59 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.865 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.6 m120 61.74 32.08 18.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.904 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.7 tttt -100.55 130.34 46.6 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.876 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.495 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.6 m -98.08 159.83 3.19 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.136 179.879 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.495 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.6 m-85 -138.75 176.29 8.82 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.191 -0.459 . . . . 0.0 110.898 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 31.5 mttp -97.59 -38.95 9.35 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.93 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 28.9 m-85 -115.95 144.95 43.37 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.912 179.93 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.53 ' HB2' ' CE2' ' A' ' 10' ' ' PHE . 13.9 ttpt -56.34 -55.08 37.82 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.879 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.449 ' CG ' ' N ' ' A' ' 24' ' ' SER . 21.6 p80 -49.51 -45.97 47.86 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.272 -0.422 . . . . 0.0 110.816 179.926 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.449 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.98 -49.43 40.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.858 -179.797 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.472 HD22 ' HB3' ' A' ' 10' ' ' PHE . 15.0 tp -68.73 -49.46 58.64 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.894 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 88.9 mm-40 -50.09 -44.55 52.03 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.911 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.67 -36.6 84.78 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.228 -0.442 . . . . 0.0 111.079 179.881 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.557 ' CE1' HD11 ' A' ' 31' ' ' ILE . 13.1 t60 -61.97 -49.53 75.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.874 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.4 mt -41.56 -24.29 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.881 -179.946 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.439 ' N ' ' O ' ' A' ' 28' ' ' HIS . 46.8 mtp180 -51.1 -43.29 61.07 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.85 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.557 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -70.99 -23.81 23.93 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.303 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.146 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.8 m-70 -74.71 -42.52 58.19 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.845 179.887 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.433 ' O ' ' C ' ' A' ' 34' ' ' ASN . 10.9 t -117.13 36.77 4.08 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.255 -0.43 . . . . 0.0 111.165 -179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.433 ' C ' ' O ' ' A' ' 33' ' ' THR . 36.1 t30 -34.53 124.65 0.52 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.893 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.9 tt0 -109.53 35.91 3.15 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.848 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 24.3 mtpp . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.897 179.958 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.324 0 N-CA-C 112.482 -0.247 . . . . 0.0 112.482 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 4.4 m -86.88 84.45 7.35 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.841 0.353 . . . . 0.0 110.883 -179.779 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 49.8 m -102.52 137.29 40.95 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.859 -179.79 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.75 -120.21 1.29 Allowed Glycine 0 N--CA 1.452 -0.298 0 C-N-CA 120.75 -0.738 . . . . 0.0 112.503 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.4 m -99.53 126.25 45.46 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.861 0.362 . . . . 0.0 110.906 -179.775 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 3.8 t -129.08 -56.2 1.18 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.888 -179.821 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 99.0 -148.88 18.95 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.738 -0.744 . . . . 0.0 112.507 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 20.3 mmtt -59.24 128.61 38.02 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.752 0.311 . . . . 0.0 110.936 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.474 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -128.06 145.75 34.73 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 116.21 -0.45 . . . . 0.0 111.121 179.892 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 24.6 m-85 -118.45 113.58 21.57 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.858 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.54 147.86 24.41 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.096 -179.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.1 t -101.16 121.7 42.31 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.916 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.6 pt-20 -84.66 30.3 0.57 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.583 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 28.4 m-85 -125.01 -42.44 2.03 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.936 -179.886 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.5 p -130.66 8.15 4.9 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.868 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 10.8 m-80 62.05 31.88 17.76 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.911 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 31.1 tttp -101.22 132.57 46.66 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.912 179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.4 m -98.99 163.43 2.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.13 179.846 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.474 ' CE1' HD13 ' A' ' 25' ' ' LEU . 6.7 m-85 -138.86 176.11 8.98 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.878 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.1 mmmt -88.87 -48.9 7.14 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.89 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 9.4 m-85 -113.53 169.28 9.08 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.265 -0.425 . . . . 0.0 110.9 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.1 ttpm? -66.76 -64.5 0.84 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.92 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 9.5 p-80 -41.94 -45.17 3.69 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.252 -0.431 . . . . 0.0 110.881 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.02 -53.51 6.23 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.248 -0.433 . . . . 0.0 110.831 -179.777 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.543 HD11 HD21 ' A' ' 29' ' ' LEU . 18.2 tp -67.79 -53.12 29.62 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.877 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -44.22 -46.21 8.84 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.891 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.7 -38.69 91.87 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.096 179.933 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.403 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.7 t60 -60.79 -46.26 91.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.861 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.543 HD21 HD11 ' A' ' 25' ' ' LEU . 21.7 mt -46.39 -20.8 0.13 Allowed 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.935 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 53.6 mtm180 -53.16 -43.06 66.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.835 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.404 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.1 pt -73.07 -21.18 19.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.136 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.583 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.4 m-70 -77.47 -38.93 48.19 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.895 179.84 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.457 HG23 ' O ' ' A' ' 33' ' ' THR . 10.2 t -121.06 120.9 36.68 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.161 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 5.5 p30 -137.2 132.53 34.02 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.884 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.1 mt-10 -45.04 155.19 0.12 Allowed 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.871 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 16.3 ttmt . . . . . 0 C--N 1.328 -0.327 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.891 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.317 0 N-CA-C 112.5 -0.24 . . . . 0.0 112.5 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 70.6 m 59.01 42.2 19.62 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.852 0.358 . . . . 0.0 110.854 -179.717 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 59.3 p -123.44 -52.31 1.83 Allowed 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.884 -179.84 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . 0.434 ' O ' ' C ' ' A' ' 5' ' ' SER . . . -91.66 -128.56 4.31 Favored Glycine 0 N--CA 1.452 -0.286 0 C-N-CA 120.717 -0.754 . . . . 0.0 112.461 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.434 ' C ' ' O ' ' A' ' 4' ' ' GLY . 70.1 p 35.9 42.21 0.15 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-O 120.895 0.379 . . . . 0.0 110.836 -179.741 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 71.9 m -111.59 112.11 23.59 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.838 -179.825 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.89 172.57 13.42 Favored Glycine 0 N--CA 1.451 -0.347 0 C-N-CA 120.733 -0.746 . . . . 0.0 112.495 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 14.3 tptp -66.49 139.88 57.98 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 120.8 0.333 . . . . 0.0 110.912 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.643 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -125.78 136.24 61.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 116.211 -0.449 . . . . 0.0 111.119 179.865 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.555 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 30.8 m-85 -110.99 114.48 27.81 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.152 -0.477 . . . . 0.0 110.87 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.4 m -90.08 149.11 22.63 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.19 -0.459 . . . . 0.0 111.162 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.9 t -102.26 122.14 43.63 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.907 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.3 pt-20 -84.67 29.61 0.6 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.927 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.51 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 19.2 m-85 -124.74 -39.95 2.24 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.099 -0.5 . . . . 0.0 110.929 -179.86 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.0 p -134.46 11.06 3.78 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.913 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 7.1 m-80 59.25 31.42 21.17 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.892 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 34.6 ttmt -97.58 129.55 44.7 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.901 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.459 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -98.91 161.54 3.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.305 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.135 179.877 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.459 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.8 m-85 -138.87 176.28 8.83 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.908 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 7.4 mmpt? -87.52 -47.4 8.76 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.902 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.427 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 4.6 m-85 -116.89 167.15 11.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.91 179.929 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.555 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 7.8 ttpm? -63.99 -61.4 2.3 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.87 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.427 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.9 p-80 -42.16 -42.24 2.93 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.218 -0.447 . . . . 0.0 110.886 179.867 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.5 t -50.12 -48.36 53.55 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.861 -179.78 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 24.8 tp -70.58 -58.7 3.41 Favored 'General case' 0 C--N 1.328 -0.351 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.932 179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.0 mm-40 -43.59 -43.81 5.87 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.65 -35.86 81.17 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.114 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.615 ' CE1' HD11 ' A' ' 31' ' ' ILE . 19.6 t60 -62.78 -48.76 77.75 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.913 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 20.2 mt -41.54 -24.77 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.915 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 13.7 mtp180 -50.49 -44.52 55.92 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.885 179.902 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.615 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.88 -23.29 25.46 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.351 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.14 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.51 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 -75.6 -45.69 36.11 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.908 179.875 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 71.6 p -50.9 135.45 24.3 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.121 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.433 ' OD1' ' CD ' ' A' ' 35' ' ' GLU . 61.0 t-20 -111.85 115.71 29.47 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.909 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.433 ' CD ' ' OD1' ' A' ' 34' ' ' ASN . 2.5 mp0 58.76 43.0 19.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.871 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 13.2 ptmt . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.879 179.956 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.316 0 N-CA-C 112.493 -0.243 . . . . 0.0 112.493 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 27.5 m -51.59 -59.46 4.24 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 120.882 0.372 . . . . 0.0 110.902 -179.755 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 48.4 t -60.24 153.77 21.5 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.869 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 113.31 67.44 0.49 Allowed Glycine 0 N--CA 1.451 -0.356 0 C-N-CA 120.76 -0.734 . . . . 0.0 112.501 -179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.0 t -59.46 -42.28 91.65 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-O 120.887 0.375 . . . . 0.0 110.885 -179.766 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 85.3 p -103.58 -44.78 5.01 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.11 -0.496 . . . . 0.0 110.839 -179.779 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -174.92 150.15 10.95 Favored Glycine 0 N--CA 1.451 -0.349 0 C-N-CA 120.769 -0.729 . . . . 0.0 112.487 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 8.8 tmtt? -51.98 131.31 31.32 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-O 120.737 0.303 . . . . 0.0 110.87 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.674 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -122.28 134.59 65.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.326 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.146 179.864 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.505 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 64.8 m-85 -98.39 111.8 24.03 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.936 179.917 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.3 m -98.69 145.34 26.98 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.132 -0.486 . . . . 0.0 111.174 -179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.73 120.75 37.64 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.867 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -79.7 11.89 2.92 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.142 -0.481 . . . . 0.0 110.903 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 12.6 m-85 -107.6 -44.24 4.32 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 116.178 -0.464 . . . . 0.0 110.928 -179.835 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.3 p -124.94 9.29 8.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.926 179.931 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.9 m120 54.47 40.48 31.84 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.875 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -106.9 135.77 47.88 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.881 179.912 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.431 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.2 m -100.84 158.59 4.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.146 179.872 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.477 ' CE1' HD13 ' A' ' 25' ' ' LEU . 4.2 m-85 -137.46 176.3 8.83 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.872 -179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . 0.428 ' HA ' ' CE ' ' A' ' 20' ' ' LYS . 3.1 mmpt? -95.26 -48.47 5.89 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.892 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 17.0 m-85 -113.66 143.23 44.94 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.908 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.505 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 32.7 tttm -45.99 -61.09 1.9 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.895 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.442 ' CG ' ' N ' ' A' ' 24' ' ' SER . 20.6 p80 -43.09 -44.38 4.87 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.897 179.882 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.442 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.1 t -47.3 -49.86 22.94 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.203 -0.453 . . . . 0.0 110.805 -179.805 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.548 HD11 HD21 ' A' ' 29' ' ' LEU . 15.6 tp -72.48 -53.0 13.33 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.948 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.4 mm100 -44.62 -46.98 10.39 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.924 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.35 -38.1 89.83 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.1 179.921 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.448 ' CE1' HD11 ' A' ' 31' ' ' ILE . 14.9 t60 -62.95 -44.07 97.07 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.852 -179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.548 HD21 HD11 ' A' ' 25' ' ' LEU . 25.8 mt -47.33 -20.08 0.19 Allowed 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 116.211 -0.45 . . . . 0.0 110.857 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 29.6 mtp85 -54.49 -47.15 73.36 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.894 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.448 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -67.91 -20.78 26.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.32 0 CA-C-N 116.189 -0.46 . . . . 0.0 111.147 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 16.4 m-70 -79.68 -45.45 18.98 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.169 -0.468 . . . . 0.0 110.821 179.904 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 69.7 p -53.06 97.33 0.02 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.252 -0.431 . . . . 0.0 111.137 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -161.95 156.49 22.43 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.866 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.407 ' O ' ' CD ' ' A' ' 35' ' ' GLU . 2.1 pp20? -117.99 123.48 45.84 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.881 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 46.3 mmtt . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.866 179.955 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.304 0 N-CA-C 112.536 -0.226 . . . . 0.0 112.536 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 6.2 t -125.91 96.83 4.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-O 120.89 0.376 . . . . 0.0 110.866 -179.798 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 25.6 m -129.45 125.01 35.49 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.839 -179.81 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 57.92 51.14 59.98 Favored Glycine 0 N--CA 1.451 -0.336 0 C-N-CA 120.749 -0.739 . . . . 0.0 112.496 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 6' ' ' SER . 11.9 t -159.25 116.05 2.66 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.895 0.379 . . . . 0.0 110.869 -179.769 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.402 ' C ' ' O ' ' A' ' 5' ' ' SER . 26.1 t -37.61 -52.04 1.2 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.9 -179.816 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 125.52 172.62 13.46 Favored Glycine 0 N--CA 1.451 -0.333 0 C-N-CA 120.76 -0.733 . . . . 0.0 112.485 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.8 mmmt -145.1 134.75 23.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.719 0.295 . . . . 0.0 110.889 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.412 HD12 ' C ' ' A' ' 9' ' ' ILE . 2.7 pp -130.83 148.94 33.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.203 -0.453 . . . . 0.0 111.159 179.863 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.444 ' CZ ' ' HE3' ' A' ' 22' ' ' LYS . 30.3 m-85 -114.12 117.45 31.27 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.888 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.0 m -87.66 145.4 26.19 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.195 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 33.8 t -97.66 123.52 41.61 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.899 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 5.3 pt-20 -84.68 28.76 0.65 Allowed 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.857 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.559 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 29.3 m-85 -124.71 -40.29 2.21 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.947 -179.879 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 22.9 p -132.79 8.51 4.15 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.859 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.8 m-80 61.15 30.5 19.39 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.894 -179.95 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 43.6 tttm -96.88 133.16 41.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.919 179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.449 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.4 OUTLIER -98.38 156.41 3.69 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.247 -0.433 . . . . 0.0 111.126 179.875 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.449 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -135.09 176.3 8.79 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.163 -0.472 . . . . 0.0 110.889 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 46.1 mttt -95.83 -44.93 7.19 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.884 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 47.3 m-85 -111.44 153.91 25.44 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.91 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.444 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 26.8 ttmt -60.81 -62.1 2.11 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.905 179.926 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 23.4 p80 -44.86 -44.86 9.9 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.845 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -45.58 -52.48 10.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.875 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.461 HD11 HD21 ' A' ' 29' ' ' LEU . 15.2 tp -69.64 -52.22 27.79 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.912 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 30.3 mm100 -44.26 -44.85 8.25 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.897 179.923 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -68.49 -32.89 73.19 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.139 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 16.8 t60 -66.68 -42.02 87.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.837 -179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.521 ' O ' HG22 ' A' ' 33' ' ' THR . 18.6 mt -50.6 -20.0 1.07 Allowed 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.895 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 32.2 mtp85 -53.59 -48.83 68.87 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.868 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.1 pt -67.77 -17.33 22.29 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.331 0 CA-C-N 116.183 -0.462 . . . . 0.0 111.088 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.559 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.5 m-70 -81.97 -48.15 11.81 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.843 179.924 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.521 HG22 ' O ' ' A' ' 29' ' ' LEU . 1.6 t -85.93 -17.8 34.45 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.269 -0.423 . . . . 0.0 111.109 -179.89 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 9.1 t30 -134.14 136.86 44.11 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.254 -0.43 . . . . 0.0 110.889 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 51.5 mt-10 -88.54 134.63 33.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.131 -0.486 . . . . 0.0 110.868 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 12.0 tmtt? . . . . . 0 C--N 1.329 -0.312 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.894 179.941 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.333 0 N-CA-C 112.485 -0.246 . . . . 0.0 112.485 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 19.6 t 47.53 41.48 13.2 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.872 0.368 . . . . 0.0 110.867 -179.726 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 78.2 p -71.83 128.93 37.32 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.864 -179.814 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -157.29 -111.88 0.34 Allowed Glycine 0 N--CA 1.451 -0.33 0 C-N-CA 120.756 -0.735 . . . . 0.0 112.477 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.5 p 40.85 41.22 1.15 Allowed 'General case' 0 C--N 1.328 -0.331 0 CA-C-O 120.872 0.368 . . . . 0.0 110.815 -179.743 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 24.0 t -92.7 108.83 20.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.853 -179.852 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -151.65 179.52 28.2 Favored Glycine 0 N--CA 1.452 -0.292 0 C-N-CA 120.748 -0.739 . . . . 0.0 112.461 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 48.5 tptt -54.64 130.08 38.96 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-O 120.767 0.318 . . . . 0.0 110.872 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.585 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -122.58 140.3 46.81 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.11 179.842 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.5 m-85 -100.23 114.42 27.85 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.897 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.7 m -88.44 144.73 26.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.19 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.3 t -96.99 121.48 38.91 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.879 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.8 pt-20 -84.65 29.82 0.59 Allowed 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.899 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.592 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 36.7 m-85 -124.63 -40.27 2.23 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.918 -179.818 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.6 p -132.74 6.68 4.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.887 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 63.97 30.49 14.14 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.869 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 24.5 tttp -98.6 131.39 44.84 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.929 179.897 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.515 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -97.87 161.02 2.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.24 -0.436 . . . . 0.0 111.143 179.837 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.515 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.3 m-85 -139.44 174.45 10.5 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.134 -0.485 . . . . 0.0 110.857 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 54.9 mttt -95.75 -36.95 10.98 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.85 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 24.5 m-85 -116.42 162.36 17.66 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.91 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.3 ttpm? -72.14 -55.39 7.38 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.9 179.929 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 6.7 p-80 -52.57 -39.24 61.31 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.846 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -50.98 -51.01 57.06 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.857 -179.769 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.446 HD13 ' CE1' ' A' ' 19' ' ' PHE . 15.1 tp -67.65 -51.04 54.57 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.928 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 22.5 mm100 -44.16 -46.26 8.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.935 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.45 -37.64 88.23 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.099 179.898 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 17.9 t60 -63.01 -41.66 99.62 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.838 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 25.4 mt -51.38 -18.17 0.95 Allowed 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.93 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 78.1 mtm180 -55.29 -45.88 76.2 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.24 -0.437 . . . . 0.0 110.871 179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -70.61 -20.15 22.14 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.094 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.6 m-70 -78.7 -39.17 37.33 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.194 -0.457 . . . . 0.0 110.843 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.492 HG23 ' O ' ' A' ' 33' ' ' THR . 4.5 t -121.36 76.63 1.26 Allowed 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.214 -0.448 . . . . 0.0 111.118 -179.871 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.4 t-20 -66.18 161.9 21.0 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.864 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -73.12 85.61 1.35 Allowed 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.882 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.408 ' HD2' ' C ' ' A' ' 36' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.894 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.45 -0.373 0 N-CA-C 112.523 -0.231 . . . . 0.0 112.523 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.7 m -64.76 130.26 42.84 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 120.876 0.369 . . . . 0.0 110.793 -179.694 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.3 t -135.75 176.37 8.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.082 -0.508 . . . . 0.0 110.897 -179.823 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 121.45 -139.28 13.01 Favored Glycine 0 N--CA 1.451 -0.331 0 C-N-CA 120.737 -0.744 . . . . 0.0 112.52 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.5 p -98.53 125.95 43.93 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.9 0.381 . . . . 0.0 110.833 -179.754 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.8 m -119.33 99.83 6.94 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.889 -179.857 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 85.55 163.74 37.96 Favored Glycine 0 N--CA 1.452 -0.272 0 C-N-CA 120.715 -0.755 . . . . 0.0 112.432 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 5.6 tmtm? -74.89 132.95 41.86 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-O 120.732 0.301 . . . . 0.0 110.93 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.418 HD12 HG11 ' A' ' 18' ' ' VAL . 5.6 pt -124.32 141.96 42.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.196 -0.457 . . . . 0.0 111.162 179.857 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 26.4 m-85 -99.23 113.35 25.57 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.928 179.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.1 m -87.12 152.22 22.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.12 -0.491 . . . . 0.0 111.148 -179.889 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.61 120.76 42.47 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.854 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.44 30.84 0.53 Allowed 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.928 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.576 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.1 m-85 -125.51 -40.88 2.06 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.884 -179.829 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.6 p -133.47 11.31 4.11 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.881 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.7 m-80 57.87 34.65 24.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.882 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 32.5 tttp -100.29 134.11 43.71 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.885 179.882 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.523 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -98.97 163.64 2.64 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-N 116.236 -0.438 . . . . 0.0 111.093 179.901 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.523 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 6.5 m-85 -144.11 176.04 9.6 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.88 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 55.5 mttt -98.92 -43.75 6.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.124 -0.489 . . . . 0.0 110.876 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.436 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 67.4 m-85 -108.7 150.14 28.0 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.882 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.8 ttpm? -58.14 -58.5 8.18 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.885 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 3.4 p-80 -48.67 -40.05 26.66 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.852 179.887 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -47.05 -46.42 22.29 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.877 -179.785 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.519 HD11 HD21 ' A' ' 29' ' ' LEU . 16.2 tp -71.82 -56.95 4.82 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.921 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -44.19 -46.23 8.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.931 179.919 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -64.73 -38.47 91.11 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.108 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.658 ' CE1' HD11 ' A' ' 31' ' ' ILE . 16.8 t60 -61.02 -48.98 79.28 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.228 -0.442 . . . . 0.0 110.903 179.954 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.519 HD21 HD11 ' A' ' 25' ' ' LEU . 23.9 mt -41.36 -24.36 0.03 OUTLIER 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.911 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.452 ' N ' ' O ' ' A' ' 28' ' ' HIS . 38.4 mtp180 -51.61 -43.11 62.44 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.891 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.658 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -71.02 -23.65 23.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.125 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.576 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.0 m-70 -74.8 -45.86 40.66 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.828 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 61.8 p -51.42 -41.91 61.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.216 -0.447 . . . . 0.0 111.097 -179.883 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.9 p-10 -168.24 151.55 5.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.906 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 11.8 pt-20 -95.05 136.95 34.74 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.881 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 46.6 tttm . . . . . 0 C--N 1.328 -0.336 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.863 179.987 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.27 0 N-CA-C 112.461 -0.255 . . . . 0.0 112.461 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 25.3 m -80.9 102.15 9.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.868 0.366 . . . . 0.0 110.895 -179.782 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 58.5 p -107.47 -50.22 3.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.901 -179.836 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 150.5 101.45 0.23 Allowed Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.73 -0.748 . . . . 0.0 112.462 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 24.8 p -168.39 166.74 12.25 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-O 120.884 0.374 . . . . 0.0 110.838 -179.735 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.5 m -106.04 42.04 1.32 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.854 -179.791 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -102.39 102.48 2.3 Favored Glycine 0 N--CA 1.451 -0.353 0 C-N-CA 120.746 -0.74 . . . . 0.0 112.458 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.494 ' HE3' ' CZ ' ' A' ' 10' ' ' PHE . 7.6 tmtm? -71.37 125.3 26.65 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-O 120.721 0.296 . . . . 0.0 110.874 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.8 pt -122.95 140.53 46.38 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.318 0 CA-C-N 116.232 -0.44 . . . . 0.0 111.146 179.862 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.54 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 41.8 m-85 -108.81 111.64 23.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.88 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.6 m -91.61 146.3 23.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.153 -179.947 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.4 t -97.06 122.76 40.41 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.907 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.0 pt-20 -84.68 29.14 0.63 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.169 -0.469 . . . . 0.0 110.918 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.497 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 44.7 m-85 -124.52 -42.29 2.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.914 -179.86 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.1 p -130.95 10.68 5.04 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.865 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 6.6 m-80 59.72 31.46 20.86 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.866 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 84.3 tttt -97.59 133.68 41.82 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.187 -0.461 . . . . 0.0 110.874 179.911 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.417 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -101.47 158.28 4.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.087 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.596 ' CE1' HD13 ' A' ' 25' ' ' LEU . 3.6 m-85 -135.7 176.29 8.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.123 -0.489 . . . . 0.0 110.84 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 3.7 mmpt? -90.53 -45.02 9.2 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.906 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 22.3 m-85 -116.01 165.39 13.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.869 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.54 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 5.6 ttpm? -65.88 -64.57 0.83 Allowed 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.847 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.45 ' CG ' ' N ' ' A' ' 24' ' ' SER . 12.8 p80 -40.53 -50.7 2.96 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.892 179.921 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.45 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -38.74 -53.88 1.62 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.872 -179.781 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.596 HD13 ' CE1' ' A' ' 19' ' ' PHE . 28.1 tp -66.29 -52.66 45.16 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.907 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -42.56 -43.65 3.83 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.892 179.918 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.22 -36.29 77.08 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.13 179.934 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 25.1 t60 -63.4 -40.32 96.89 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.908 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.488 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -54.22 -18.48 3.92 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.189 -0.46 . . . . 0.0 110.939 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.8 mtp85 -54.72 -47.35 73.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.18 -0.463 . . . . 0.0 110.868 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 6.0 pt -69.95 -17.3 20.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.297 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.082 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.497 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.2 m-70 -79.66 -42.44 24.81 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.889 179.884 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 70.2 p -55.55 114.74 1.97 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 116.169 -0.469 . . . . 0.0 111.123 -179.9 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 92.4 m-20 -104.97 102.39 11.9 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.887 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -84.89 30.22 0.59 Allowed 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.884 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.911 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.28 0 N-CA-C 112.5 -0.24 . . . . 0.0 112.5 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 48.1 t -114.63 109.91 18.97 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.844 0.354 . . . . 0.0 110.849 -179.704 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 33.7 p -103.14 82.24 2.05 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.829 -179.806 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 60.69 113.41 0.01 OUTLIER Glycine 0 N--CA 1.451 -0.346 0 C-N-CA 120.766 -0.731 . . . . 0.0 112.515 179.988 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 58.8 p -90.57 42.03 1.08 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.873 0.368 . . . . 0.0 110.847 -179.731 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 48.7 m -128.51 131.06 48.29 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.145 -0.48 . . . . 0.0 110.89 -179.817 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . 0.483 ' O ' HG23 ' A' ' 9' ' ' ILE . . . -144.87 123.28 1.91 Allowed Glycine 0 N--CA 1.452 -0.272 0 C-N-CA 120.676 -0.773 . . . . 0.0 112.435 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' GLY . 5.9 tmtt? -35.87 131.23 0.56 Allowed 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.771 0.319 . . . . 0.0 110.905 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.574 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -123.69 141.41 44.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 116.205 -0.452 . . . . 0.0 111.182 179.826 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 61.2 m-85 -93.95 116.42 28.86 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.215 -0.448 . . . . 0.0 110.854 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.8 m -96.45 147.89 23.36 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.127 -0.488 . . . . 0.0 111.168 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 36.1 t -100.01 121.28 41.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.882 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.4 pt-20 -84.61 28.6 0.65 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.109 -0.496 . . . . 0.0 110.94 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.458 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 11.2 m-85 -123.07 -38.35 2.61 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.9 -179.868 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.78 9.85 3.62 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.895 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 59.05 33.07 22.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.912 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.1 tttp -100.81 133.28 45.51 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.093 -0.503 . . . . 0.0 110.898 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' CG1' HD13 ' A' ' 9' ' ' ILE . 0.2 OUTLIER -96.07 161.81 2.62 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.106 179.887 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.553 ' CE1' HD13 ' A' ' 25' ' ' LEU . 2.6 m-85 -138.72 176.3 8.82 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.839 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.47 -41.62 10.18 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.125 -0.488 . . . . 0.0 110.911 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.4 m-85 -126.42 162.48 25.47 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.898 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.4 ttpt -61.22 -68.17 0.34 Allowed 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.87 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.41 ' CD2' ' H ' ' A' ' 24' ' ' SER . 2.5 p-80 -39.07 -43.02 0.97 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.89 179.897 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.41 ' H ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -50.53 -50.39 53.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.856 -179.812 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.64 HD11 HD21 ' A' ' 29' ' ' LEU . 12.9 tp -69.44 -50.5 45.1 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.912 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 86.2 mm-40 -45.19 -46.54 12.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.914 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.84 -35.17 79.74 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.076 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.46 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.1 t60 -64.71 -46.43 82.36 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.865 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.64 HD21 HD11 ' A' ' 25' ' ' LEU . 19.6 mt -45.04 -21.72 0.07 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.895 -179.925 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.401 ' N ' ' C ' ' A' ' 28' ' ' HIS . 16.1 mtp85 -52.68 -45.37 66.77 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.249 -0.432 . . . . 0.0 110.882 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.46 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -69.36 -22.85 25.97 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.329 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.139 179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.458 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 13.0 m-70 -76.05 -45.01 36.42 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.85 179.866 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.483 HG23 ' O ' ' A' ' 33' ' ' THR . 8.8 t -111.67 120.08 40.84 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.201 -0.454 . . . . 0.0 111.164 -179.912 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 23.5 m120 -70.08 166.12 20.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.233 -0.44 . . . . 0.0 110.899 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 35.8 tt0 -100.2 122.76 43.53 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.868 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.447 ' HD2' ' N ' ' A' ' 36' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.903 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.309 0 N-CA-C 112.507 -0.237 . . . . 0.0 112.507 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 66.6 p -60.26 133.29 55.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 120.859 0.361 . . . . 0.0 110.902 -179.727 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 40.5 m -67.77 -49.93 59.79 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.876 -179.798 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 66.63 -140.49 38.8 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.473 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 75.2 m -115.25 100.97 8.52 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.879 0.371 . . . . 0.0 110.928 -179.787 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 11.0 m -113.79 153.3 29.33 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.859 -179.771 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 142.73 -121.3 1.72 Allowed Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.723 -0.751 . . . . 0.0 112.517 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.64 126.83 55.8 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 120.732 0.301 . . . . 0.0 110.931 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.603 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -124.91 137.31 57.98 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.264 -0.425 . . . . 0.0 111.117 179.906 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.565 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 20.5 m-85 -102.65 114.4 28.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.855 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 4.3 m -86.15 150.99 24.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.16 -0.473 . . . . 0.0 111.137 -179.949 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 35.2 t -105.74 120.42 41.64 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.19 -0.459 . . . . 0.0 110.902 179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 17.1 pt-20 -84.52 31.16 0.52 Allowed 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.863 -179.93 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.595 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 45.4 m-85 -126.58 -38.55 2.08 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.952 -179.878 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.1 p -134.82 10.16 3.62 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.115 -0.493 . . . . 0.0 110.867 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.3 m120 58.96 33.19 22.89 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.853 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.546 ' HD3' ' CZ ' ' A' ' 19' ' ' PHE . 28.3 tttm -103.72 130.75 51.26 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.877 179.866 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.477 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.7 m -97.55 164.14 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.248 -0.433 . . . . 0.0 111.138 179.844 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.546 ' CZ ' ' HD3' ' A' ' 17' ' ' LYS . 6.2 m-85 -141.11 175.55 9.54 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.881 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 13.1 mmtp -88.05 -45.7 9.96 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.877 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.42 ' HB2' ' CE1' ' A' ' 23' ' ' HIS . 19.5 m-85 -119.14 153.39 34.93 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.274 -0.421 . . . . 0.0 110.862 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.565 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 30.0 ttmt -57.69 -57.46 12.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.909 179.947 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.492 ' CG ' ' N ' ' A' ' 24' ' ' SER . 25.8 p-80 -44.42 -47.5 9.85 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.878 179.902 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.492 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.53 -50.71 22.88 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.901 -179.805 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.627 HD11 HD21 ' A' ' 29' ' ' LEU . 14.3 tp -68.48 -50.91 48.82 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.939 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.8 mm-40 -43.94 -44.56 7.22 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.906 179.911 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.31 -35.98 80.55 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.166 -0.47 . . . . 0.0 111.094 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.454 ' CE1' HD11 ' A' ' 31' ' ' ILE . 18.3 t60 -64.25 -44.7 90.97 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.806 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.627 HD21 HD11 ' A' ' 25' ' ' LEU . 21.6 mt -47.23 -20.05 0.17 Allowed 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.942 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 17.4 mtp85 -54.74 -46.07 74.23 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.885 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.454 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.2 -21.91 25.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.341 0 CA-C-N 116.188 -0.46 . . . . 0.0 111.129 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.595 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.0 m-70 -77.23 -43.32 33.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.872 179.868 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 71.6 p -55.71 -40.15 72.04 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.124 -179.9 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 6.6 m120 -101.43 105.39 16.4 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.884 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 31.3 mm-40 -110.85 137.23 48.75 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.871 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 4.1 tppp? . . . . . 0 C--N 1.329 -0.298 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.875 179.95 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.257 0 N-CA-C 112.466 -0.254 . . . . 0.0 112.466 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m -130.16 99.75 5.16 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 120.858 0.361 . . . . 0.0 110.862 -179.759 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 1.1 t -96.03 108.68 21.12 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.11 -0.496 . . . . 0.0 110.823 -179.8 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.04 144.92 15.42 Favored Glycine 0 N--CA 1.451 -0.323 0 C-N-CA 120.735 -0.745 . . . . 0.0 112.453 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 t -93.38 -49.37 5.97 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 120.855 0.359 . . . . 0.0 110.884 -179.746 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 5.4 t -83.21 171.58 13.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.804 -179.805 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 95.73 62.22 0.99 Allowed Glycine 0 N--CA 1.45 -0.367 0 C-N-CA 120.765 -0.731 . . . . 0.0 112.471 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -44.65 138.65 3.27 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 120.751 0.31 . . . . 0.0 110.906 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.502 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -129.49 143.96 39.56 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.117 179.878 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.491 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 46.2 m-85 -100.9 113.71 26.9 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.912 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 3.7 m -91.71 148.71 22.05 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.174 -0.466 . . . . 0.0 111.139 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 34.9 t -101.67 120.21 39.99 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.229 -0.441 . . . . 0.0 110.902 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.0 pt-20 -84.32 30.35 0.54 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.935 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.586 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 23.7 m-85 -125.13 -39.33 2.24 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.904 -179.856 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 25.7 p -134.6 10.99 3.73 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.855 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 58.44 33.88 23.49 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.897 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt -100.98 137.11 39.79 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.173 -0.467 . . . . 0.0 110.902 179.89 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.53 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.1 OUTLIER -102.05 164.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.227 -0.442 . . . . 0.0 111.125 179.87 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.53 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.8 m-85 -142.88 175.89 9.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.129 -0.487 . . . . 0.0 110.89 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 62.1 mmtt -93.78 -47.01 6.96 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.892 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.506 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 18.0 m-85 -109.3 159.13 17.22 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.838 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.491 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 28.4 tttm -64.18 -63.04 1.25 Allowed 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.87 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.506 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 9.4 p-80 -42.82 -43.86 4.2 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.864 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -44.6 -53.18 7.41 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.235 -0.439 . . . . 0.0 110.874 -179.796 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.464 HD11 HD21 ' A' ' 29' ' ' LEU . 18.1 tp -63.93 -53.1 55.7 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.887 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 93.0 mm-40 -46.56 -45.25 18.61 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.945 179.925 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.13 -35.53 80.73 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.101 179.916 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.609 ' CE1' HD11 ' A' ' 31' ' ' ILE . 22.0 t60 -63.64 -47.31 81.85 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.876 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.464 HD21 HD11 ' A' ' 25' ' ' LEU . 20.5 mt -43.43 -23.17 0.05 Allowed 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.261 -0.427 . . . . 0.0 110.91 -179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.415 ' N ' ' O ' ' A' ' 28' ' ' HIS . 65.6 mtm180 -52.25 -44.86 65.11 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.855 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.609 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -70.44 -19.62 22.06 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.327 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.104 179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.586 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 15.5 m-70 -79.83 -42.5 24.22 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.865 179.899 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 5.0 t -116.35 130.24 56.67 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.192 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 1.8 p30 -43.73 125.34 4.08 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.852 -179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 55.4 tt0 -72.23 161.12 31.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.889 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.916 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.303 0 N-CA-C 112.439 -0.264 . . . . 0.0 112.439 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 16.5 m -156.81 161.95 39.73 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 120.937 0.399 . . . . 0.0 110.829 -179.754 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 20.8 m -96.62 -51.99 4.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.861 -179.83 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.87 -58.64 0.69 Allowed Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.74 -0.743 . . . . 0.0 112.495 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 53.1 p -129.71 102.23 6.25 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 120.891 0.377 . . . . 0.0 110.888 -179.767 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 55.3 p -39.48 132.57 1.52 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.882 -179.818 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 170.69 154.23 9.41 Favored Glycine 0 N--CA 1.451 -0.323 0 C-N-CA 120.758 -0.734 . . . . 0.0 112.446 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 26.6 mmtm -68.41 139.58 55.78 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.744 0.307 . . . . 0.0 110.9 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.711 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -140.86 133.75 31.41 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.187 -0.46 . . . . 0.0 111.147 179.89 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.563 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 35.4 m-85 -111.24 111.11 21.94 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.916 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.2 m -94.0 144.23 25.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.125 -179.865 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 11.5 t -98.04 120.97 39.38 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.91 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -80.16 12.66 2.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.879 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.442 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 11.1 m-85 -107.49 -43.81 4.45 Favored 'General case' 0 C--N 1.328 -0.337 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.911 -179.838 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 27.2 p -125.79 6.55 7.41 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.879 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 4.6 m-80 57.76 38.91 27.51 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.908 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 60.7 tttm -106.37 132.59 52.23 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.198 -0.455 . . . . 0.0 110.896 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.8 m -98.88 160.44 3.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.281 0 CA-C-N 116.254 -0.43 . . . . 0.0 111.169 179.838 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 3.0 m-85 -139.55 175.9 9.18 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.879 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 4.1 mmpt? -90.49 -44.19 9.76 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.909 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.3 m-85 -117.29 163.11 16.83 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.9 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.563 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 36.4 tttm -66.33 -61.53 1.96 Allowed 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.891 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.498 ' CG ' ' N ' ' A' ' 24' ' ' SER . 23.1 p80 -41.89 -49.71 4.5 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.868 179.879 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.498 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 2.2 m -44.53 -51.01 9.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.864 -179.781 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.598 HD11 HD21 ' A' ' 29' ' ' LEU . 11.4 tp -70.36 -49.48 48.8 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.888 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.1 mm-40 -46.14 -47.44 17.52 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.226 -0.443 . . . . 0.0 110.905 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.54 -32.99 74.61 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.132 -0.485 . . . . 0.0 111.109 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 11.9 t60 -68.01 -38.99 83.26 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.861 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.598 HD21 HD11 ' A' ' 25' ' ' LEU . 22.5 mt -53.93 -17.66 2.73 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.901 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 20.9 mtp180 -56.25 -46.25 79.69 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.22 -0.446 . . . . 0.0 110.853 179.937 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -70.73 -17.11 20.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.133 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.442 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 12.6 m-70 -83.58 -50.39 8.28 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.86 179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.533 HG22 ' O ' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -99.33 79.74 2.34 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.092 -179.89 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 16.0 t-20 -164.74 152.84 12.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.936 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -165.77 168.46 16.02 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.892 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.329 -0.323 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.861 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.273 0 N-CA-C 112.496 -0.242 . . . . 0.0 112.496 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 44.0 p -45.69 147.41 0.92 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-O 120.859 0.361 . . . . 0.0 110.901 -179.743 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 15.4 m -115.87 127.51 55.07 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.846 -179.827 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 143.6 151.38 5.45 Favored Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.752 -0.737 . . . . 0.0 112.486 179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.3 t -89.48 84.42 6.4 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.877 0.37 . . . . 0.0 110.86 -179.748 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 2.3 t -174.31 139.51 0.61 Allowed 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.898 -179.803 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -142.98 84.96 0.19 Allowed Glycine 0 N--CA 1.451 -0.351 0 C-N-CA 120.782 -0.723 . . . . 0.0 112.511 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.0 mmmp? -138.71 133.57 32.45 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.773 0.32 . . . . 0.0 110.906 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.725 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.8 pp -122.44 135.04 63.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 116.222 -0.444 . . . . 0.0 111.126 179.842 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 45.4 m-85 -101.5 116.21 32.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.898 179.924 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.8 m -95.55 149.19 21.7 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.092 -179.89 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . 0.408 ' N ' ' O ' ' A' ' 17' ' ' LYS . 37.9 t -100.4 122.08 42.57 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.879 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -84.54 27.48 0.71 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.895 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.438 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 5.6 m-85 -121.72 -38.34 2.76 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.906 -179.855 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 23.2 p -134.95 6.18 3.38 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.892 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m120 64.74 30.37 12.41 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.895 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.408 ' O ' ' N ' ' A' ' 12' ' ' CYS . 27.3 ttmt -95.29 137.94 33.66 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.202 -0.453 . . . . 0.0 110.914 179.889 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.16 156.07 6.26 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 116.207 -0.451 . . . . 0.0 111.12 179.884 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.412 ' CD1' ' N ' ' A' ' 19' ' ' PHE . 4.4 m-85 -133.69 176.35 8.63 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.869 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.89 -39.15 9.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.104 -0.498 . . . . 0.0 110.884 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.431 ' HB3' ' NE2' ' A' ' 23' ' ' HIS . 3.1 m-85 -120.17 152.0 38.3 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.926 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.41 ' O ' ' C ' ' A' ' 23' ' ' HIS . 22.8 tttp -53.72 -70.58 0.09 Allowed 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.908 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.431 ' NE2' ' HB3' ' A' ' 21' ' ' PHE . 2.6 p-80 -37.69 -37.25 0.21 Allowed 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.877 179.863 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.1 t -52.22 -46.65 65.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.855 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 18.6 tp -71.75 -56.23 6.16 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.132 -0.486 . . . . 0.0 110.93 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 96.7 mm-40 -45.04 -44.1 9.87 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.904 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -66.64 -35.82 81.1 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.143 179.911 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.56 ' CE1' HD11 ' A' ' 31' ' ' ILE . 23.4 t60 -62.55 -48.65 78.56 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.883 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 18.2 mt -42.89 -23.69 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.909 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.422 ' N ' ' O ' ' A' ' 28' ' ' HIS . 78.8 mtm180 -51.38 -45.75 62.55 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.189 -0.459 . . . . 0.0 110.87 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.56 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.0 pt -69.18 -24.19 27.71 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 116.181 -0.463 . . . . 0.0 111.126 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.45 ' N ' HG13 ' A' ' 31' ' ' ILE . 14.3 m-70 -73.69 -39.71 64.17 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.815 179.913 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 37.3 p -58.8 175.77 0.25 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.238 -0.437 . . . . 0.0 111.127 -179.85 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . 0.444 ' O ' ' C ' ' A' ' 35' ' ' GLU . 9.8 t-20 -102.05 87.02 2.98 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.917 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.444 ' C ' ' O ' ' A' ' 34' ' ' ASN . 3.6 tp10 -34.44 136.23 0.15 Allowed 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.918 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 15.1 mmtp . . . . . 0 C--N 1.329 -0.31 0 CA-C-N 116.193 -0.458 . . . . 0.0 110.937 179.936 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.318 0 N-CA-C 112.495 -0.242 . . . . 0.0 112.495 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 5.0 m -119.92 -56.43 2.02 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 120.879 0.371 . . . . 0.0 110.838 -179.716 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 2.9 t 48.34 42.32 17.87 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.088 -0.506 . . . . 0.0 110.856 -179.789 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -101.89 101.36 2.17 Favored Glycine 0 N--CA 1.451 -0.304 0 C-N-CA 120.745 -0.74 . . . . 0.0 112.471 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 54.7 m -84.43 43.92 1.0 Allowed 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 120.932 0.396 . . . . 0.0 110.861 -179.744 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 18.6 m 60.87 41.69 14.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.105 -0.498 . . . . 0.0 110.868 -179.841 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -68.31 -136.57 0.06 OUTLIER Glycine 0 N--CA 1.451 -0.315 0 C-N-CA 120.687 -0.768 . . . . 0.0 112.49 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.548 ' HD3' ' CE1' ' A' ' 10' ' ' PHE . 1.0 OUTLIER -95.0 123.8 38.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-O 120.774 0.321 . . . . 0.0 110.904 -179.941 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 11.3 pt -140.93 139.77 33.58 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.147 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.568 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 39.5 m-85 -102.14 108.22 19.55 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.895 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.5 m -89.71 147.34 23.91 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.108 -0.497 . . . . 0.0 111.189 -179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 38.7 t -98.45 122.18 41.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.255 -0.43 . . . . 0.0 110.866 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 15.4 pt-20 -85.0 30.76 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.121 -0.491 . . . . 0.0 110.886 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.532 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 24.4 m-85 -126.72 -39.51 1.98 Allowed 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.938 -179.868 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 24.9 p -132.81 8.93 4.18 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.922 179.925 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.407 HD22 ' N ' ' A' ' 16' ' ' ASN . 1.9 m-80 59.97 32.3 21.06 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.137 -0.483 . . . . 0.0 110.934 -179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 52.8 tttp -100.14 131.38 46.13 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.84 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.511 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.4 m -99.11 164.47 2.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 116.209 -0.451 . . . . 0.0 111.143 179.824 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.511 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 5.2 m-85 -142.15 176.26 9.1 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.889 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 22.1 mmmt -88.04 -44.16 11.18 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.892 179.933 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 5.1 m-85 -115.58 177.69 4.58 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.869 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.568 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 25.8 ttpt -79.82 -58.83 2.98 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.933 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 34.6 p-80 -45.22 -40.66 7.57 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.908 179.81 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 1.8 m -51.23 -50.93 58.2 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.858 -179.774 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.468 HD13 ' CE1' ' A' ' 19' ' ' PHE . 26.7 tp -70.74 -51.04 29.76 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.127 -0.488 . . . . 0.0 110.894 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -48.15 -45.46 33.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.18 -0.464 . . . . 0.0 110.91 179.95 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -65.18 -31.24 72.32 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.217 -0.447 . . . . 0.0 111.113 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.635 ' CE1' HD11 ' A' ' 31' ' ' ILE . 12.5 t60 -69.59 -48.11 61.26 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 116.187 -0.46 . . . . 0.0 110.846 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 16.4 mt -41.68 -23.97 0.03 OUTLIER 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.917 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.442 ' N ' ' O ' ' A' ' 28' ' ' HIS . 54.2 mtm180 -52.89 -43.96 66.55 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.892 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.635 HD11 ' CE1' ' A' ' 28' ' ' HIS . 5.8 pt -69.89 -22.89 25.07 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.321 0 CA-C-N 116.176 -0.466 . . . . 0.0 111.154 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.532 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 11.9 m-70 -77.24 -41.8 39.75 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.847 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.457 HG23 ' O ' ' A' ' 33' ' ' THR . 9.3 t -117.96 120.59 38.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.199 -0.455 . . . . 0.0 111.134 -179.893 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 8.0 m120 -125.14 98.48 5.68 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.224 -0.444 . . . . 0.0 110.89 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 4.1 tt0 -100.82 38.43 1.54 Allowed 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 116.143 -0.481 . . . . 0.0 110.908 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 38.0 tttt . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.85 179.997 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.302 0 N-CA-C 112.493 -0.243 . . . . 0.0 112.493 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.2 m -84.74 49.48 1.72 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-O 120.911 0.386 . . . . 0.0 110.874 -179.756 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 13.2 m -148.03 161.0 42.25 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.872 -179.818 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.94 130.91 2.96 Favored Glycine 0 N--CA 1.451 -0.343 0 C-N-CA 120.755 -0.735 . . . . 0.0 112.48 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.8 p -122.55 144.61 48.98 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-O 120.911 0.386 . . . . 0.0 110.862 -179.771 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 56.0 m -111.06 146.12 37.31 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.843 -179.791 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 73.69 139.38 0.45 Allowed Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.703 -0.761 . . . . 0.0 112.48 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -49.0 127.81 14.92 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.796 0.332 . . . . 0.0 110.869 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.692 ' O ' HD12 ' A' ' 9' ' ' ILE . 2.7 pp -116.74 133.34 63.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.222 -0.444 . . . . 0.0 111.105 179.899 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.551 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 32.4 m-85 -94.88 110.25 22.15 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.9 179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.0 m -94.78 146.5 24.14 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.134 -0.485 . . . . 0.0 111.106 -179.886 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 18.3 t -98.54 122.65 42.01 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.854 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -81.26 15.0 2.12 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 116.175 -0.466 . . . . 0.0 110.929 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.441 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 9.6 m-85 -111.16 -44.07 3.63 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.903 -179.825 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 28.9 p -125.79 11.34 7.8 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.091 -0.504 . . . . 0.0 110.912 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.2 m-80 51.57 42.82 29.85 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.887 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 46.7 tttp -108.15 131.73 54.35 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.213 -0.449 . . . . 0.0 110.881 179.927 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.51 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 2.5 m -97.5 159.17 3.18 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.116 179.863 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.51 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 4.5 m-85 -140.97 173.47 11.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.849 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 11.9 mmtp -91.62 -44.0 9.3 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-N 116.144 -0.48 . . . . 0.0 110.892 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 12.9 m-85 -115.98 150.39 37.27 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.851 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.551 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 17.4 ttpt -58.74 -53.19 61.13 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.143 -0.48 . . . . 0.0 110.928 179.929 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.474 ' CG ' ' N ' ' A' ' 24' ' ' SER . 4.1 p80 -48.2 -43.48 32.0 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.848 179.879 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.474 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -52.14 -49.33 63.92 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.167 -0.47 . . . . 0.0 110.823 -179.75 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.455 ' CD2' ' HB3' ' A' ' 10' ' ' PHE . 21.3 tp -71.39 -49.48 41.6 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 116.159 -0.473 . . . . 0.0 110.925 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 48.3 mm-40 -47.42 -49.36 25.23 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.911 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.65 -35.38 77.76 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.211 -0.45 . . . . 0.0 111.104 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 10.3 t60 -63.92 -46.22 85.76 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.889 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 17.7 mt -46.41 -21.6 0.19 Allowed 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.92 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 92.4 mtt-85 -52.56 -45.63 66.5 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.865 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.405 HG13 ' N ' ' A' ' 32' ' ' HIS . 6.0 pt -70.09 -21.7 23.91 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.33 0 CA-C-N 116.229 -0.441 . . . . 0.0 111.111 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.441 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.1 m-70 -78.44 -46.63 19.3 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.865 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.8 t -109.04 136.43 48.58 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.151 -0.477 . . . . 0.0 111.157 -179.916 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 17.0 m-80 -60.15 120.58 10.03 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.885 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 32.0 tt0 -61.92 134.45 56.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.901 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.329 -0.286 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.913 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.319 0 N-CA-C 112.441 -0.264 . . . . 0.0 112.441 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 3.7 t -128.49 110.15 12.03 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 120.831 0.348 . . . . 0.0 110.866 -179.714 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 30.5 m -84.03 -52.78 6.03 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.179 -0.464 . . . . 0.0 110.846 -179.809 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.71 119.56 18.75 Favored Glycine 0 N--CA 1.452 -0.293 0 C-N-CA 120.722 -0.751 . . . . 0.0 112.52 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.1 p -147.75 159.29 43.98 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-O 120.891 0.376 . . . . 0.0 110.855 -179.726 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 59.2 m -40.44 105.85 0.05 OUTLIER 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.126 -0.488 . . . . 0.0 110.871 -179.818 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . -157.48 -161.65 11.03 Favored Glycine 0 N--CA 1.452 -0.267 0 C-N-CA 120.687 -0.768 . . . . 0.0 112.446 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.9 mmtp -99.6 128.97 45.71 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-O 120.786 0.327 . . . . 0.0 110.848 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.412 ' C ' HD12 ' A' ' 9' ' ' ILE . 2.5 pp -130.31 144.11 38.96 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.317 0 CA-C-N 116.182 -0.463 . . . . 0.0 111.176 179.805 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.562 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 22.4 m-85 -110.3 116.57 31.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.184 -0.462 . . . . 0.0 110.878 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.1 m -87.13 150.99 23.59 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.206 -0.452 . . . . 0.0 111.15 -179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 49.9 t -106.49 123.3 47.88 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.92 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . 0.472 ' HG3' ' CE1' ' A' ' 14' ' ' TYR . 8.9 pt-20 -84.64 30.34 0.57 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.858 -179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.552 ' HB3' ' CE1' ' A' ' 32' ' ' HIS . 20.1 m-85 -127.5 -40.08 1.8 Allowed 'General case' 0 C--N 1.327 -0.372 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.969 -179.882 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.467 ' C ' ' CG ' ' A' ' 16' ' ' ASN . 26.4 p -134.42 17.9 3.66 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.136 -0.484 . . . . 0.0 110.916 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . 0.467 ' CG ' ' C ' ' A' ' 15' ' ' CYS . 0.2 OUTLIER 49.31 36.81 10.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.906 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 71.4 tttt -103.67 129.25 50.96 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.885 179.923 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.509 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.8 OUTLIER -97.47 160.69 2.95 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.319 0 CA-C-N 116.213 -0.449 . . . . 0.0 111.119 179.886 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.509 ' CD1' ' C ' ' A' ' 18' ' ' VAL . 2.1 m-85 -138.88 176.33 8.79 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.178 -0.465 . . . . 0.0 110.885 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 47.7 mttt -94.28 -39.82 10.31 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.122 -0.49 . . . . 0.0 110.902 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . 0.483 ' HB3' ' CE1' ' A' ' 23' ' ' HIS . 17.7 m-85 -114.52 151.81 32.72 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.925 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.562 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 57.2 tttp -61.37 -57.73 11.07 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.905 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.483 ' CE1' ' HB3' ' A' ' 21' ' ' PHE . 7.3 p-80 -48.42 -45.57 36.36 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.246 -0.434 . . . . 0.0 110.868 179.856 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.407 ' N ' ' CD2' ' A' ' 23' ' ' HIS . 1.8 m -44.71 -50.91 9.74 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.869 -179.814 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 22.3 tp -65.92 -51.12 61.39 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.101 -0.5 . . . . 0.0 110.94 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 65.2 mt-30 -47.09 -48.5 22.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.924 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -61.9 -38.89 90.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.173 -0.467 . . . . 0.0 111.094 179.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.477 ' CE1' HD11 ' A' ' 31' ' ' ILE . 10.4 t60 -59.76 -48.6 81.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.214 -0.448 . . . . 0.0 110.837 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 21.6 mt -43.27 -22.92 0.04 OUTLIER 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.918 -179.906 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . 0.421 ' N ' ' O ' ' A' ' 28' ' ' HIS . 74.5 mtt180 -51.67 -41.22 61.23 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.218 -0.446 . . . . 0.0 110.859 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.477 HD11 ' CE1' ' A' ' 28' ' ' HIS . 6.1 pt -73.67 -24.32 19.87 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.363 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.134 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.552 ' CE1' ' HB3' ' A' ' 14' ' ' TYR . 14.6 m-70 -74.16 -41.63 61.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.181 -0.463 . . . . 0.0 110.89 179.822 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 68.1 p -57.25 -42.93 82.42 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.118 -179.881 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 55.9 t30 53.2 42.05 32.14 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.237 -0.438 . . . . 0.0 110.896 -179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 41.1 tt0 -59.35 160.19 6.99 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.188 -0.46 . . . . 0.0 110.87 -179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 10.4 mtmp? . . . . . 0 C--N 1.328 -0.329 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.871 179.972 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.341 0 N-CA-C 112.484 -0.246 . . . . 0.0 112.484 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 35.1 m 48.72 42.05 18.97 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-O 120.832 0.349 . . . . 0.0 110.821 -179.745 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 50.8 m -83.09 -62.23 1.65 Allowed 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.856 -179.838 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 116.7 44.02 0.61 Allowed Glycine 0 N--CA 1.451 -0.355 0 C-N-CA 120.732 -0.746 . . . . 0.0 112.495 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 35.1 t -69.04 105.34 2.39 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-O 120.863 0.363 . . . . 0.0 110.87 -179.749 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 7.3 t -147.9 115.21 6.24 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.823 -179.832 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 96.07 178.73 35.99 Favored Glycine 0 N--CA 1.451 -0.309 0 C-N-CA 120.742 -0.742 . . . . 0.0 112.478 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 3.2 tppp? -66.64 141.73 57.7 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-O 120.825 0.345 . . . . 0.0 110.886 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 5.7 pt -132.77 143.82 38.49 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-N 116.193 -0.458 . . . . 0.0 111.117 179.907 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.566 ' CZ ' ' HB2' ' A' ' 22' ' ' LYS . 37.8 m-85 -106.11 110.15 22.31 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.833 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 5.9 m -95.59 144.87 25.68 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 116.122 -0.49 . . . . 0.0 111.152 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 8.6 t -96.51 120.98 37.81 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.217 -0.447 . . . . 0.0 110.871 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 9.9 pt-20 -78.62 10.08 3.53 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.891 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . . . . . . . . . 14.5 m-85 -106.08 -42.59 5.06 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.12 -0.491 . . . . 0.0 110.917 -179.848 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 26.7 p -128.75 14.19 6.41 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.905 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 3.2 m-80 50.35 38.23 17.35 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.17 -0.468 . . . . 0.0 110.866 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.478 ' HG2' ' CE1' ' A' ' 19' ' ' PHE . 22.3 ttmt -102.12 134.99 44.48 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.864 179.908 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.428 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 1.3 m -101.62 160.2 3.98 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-N 116.175 -0.466 . . . . 0.0 111.095 179.875 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.478 ' CE1' ' HG2' ' A' ' 17' ' ' LYS . 10.4 m-85 -140.4 175.9 9.22 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.152 -0.476 . . . . 0.0 110.898 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 5.0 mmpt? -91.24 -50.56 5.76 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.154 -0.476 . . . . 0.0 110.868 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 4.1 m-85 -108.73 159.8 16.47 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.858 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . 0.566 ' HB2' ' CZ ' ' A' ' 10' ' ' PHE . 34.2 tttp -64.74 -48.76 73.41 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.888 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.458 ' CG ' ' N ' ' A' ' 24' ' ' SER . 16.8 p-80 -53.27 -44.12 67.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.23 -0.441 . . . . 0.0 110.849 179.897 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.458 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -47.46 -50.86 22.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.176 -0.466 . . . . 0.0 110.84 -179.742 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.474 HD11 HD21 ' A' ' 29' ' ' LEU . 21.4 tp -70.87 -50.99 29.16 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.147 -0.478 . . . . 0.0 110.923 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.7 mm100 -45.59 -46.55 14.38 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.191 -0.458 . . . . 0.0 110.929 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -67.9 -30.96 70.43 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.127 179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 23.6 t60 -67.42 -42.56 83.01 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.223 -0.444 . . . . 0.0 110.87 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.474 HD21 HD11 ' A' ' 25' ' ' LEU . 16.1 mt -50.27 -20.85 1.16 Allowed 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.158 -0.473 . . . . 0.0 110.906 -179.916 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 15.3 mtp85 -53.01 -47.65 68.14 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.219 -0.446 . . . . 0.0 110.896 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.8 pt -69.39 -17.44 21.61 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.335 0 CA-C-N 116.184 -0.462 . . . . 0.0 111.082 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . . . . . . . . . 18.0 m-70 -83.5 -41.27 18.18 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.893 179.823 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.49 HG23 ' O ' ' A' ' 33' ' ' THR . 9.3 t -118.02 118.36 31.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.179 -0.464 . . . . 0.0 111.143 -179.914 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 21.3 t-20 -169.48 155.97 6.45 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.201 -0.454 . . . . 0.0 110.856 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . 0.409 ' HG2' ' CE ' ' A' ' 36' ' ' LYS . 17.1 tt0 -142.22 135.59 29.05 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.174 -0.466 . . . . 0.0 110.935 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.417 ' N ' ' HE2' ' A' ' 36' ' ' LYS . 0.9 OUTLIER . . . . . 0 C--N 1.328 -0.331 0 CA-C-N 116.168 -0.469 . . . . 0.0 110.908 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.321 0 N-CA-C 112.537 -0.225 . . . . 0.0 112.537 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 49.5 p -87.36 140.07 29.91 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 120.863 0.364 . . . . 0.0 110.871 -179.751 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 9.2 t -54.15 118.08 3.77 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.883 -179.811 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.81 -67.22 0.23 Allowed Glycine 0 N--CA 1.451 -0.364 0 C-N-CA 120.746 -0.74 . . . . 0.0 112.474 -179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.6 t 49.22 40.82 18.83 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-O 120.87 0.367 . . . . 0.0 110.838 -179.749 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 38.1 t -121.18 149.1 43.32 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.882 -179.841 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 82.35 -49.56 4.17 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.768 -0.73 . . . . 0.0 112.457 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.2 tptm -54.32 134.38 45.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-O 120.717 0.294 . . . . 0.0 110.941 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . 0.453 HD13 ' CG1' ' A' ' 18' ' ' VAL . 2.7 pp -129.77 147.84 33.24 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.352 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.123 179.907 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.547 ' HB3' HD22 ' A' ' 25' ' ' LEU . 32.4 m-85 -107.96 116.3 31.71 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.158 -0.474 . . . . 0.0 110.91 179.922 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -96.15 140.45 30.84 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.182 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.2 t -92.57 122.42 34.98 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 116.232 -0.44 . . . . 0.0 110.879 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 13.0 pt-20 -79.75 11.69 3.06 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.892 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.439 ' HB2' ' NE2' ' A' ' 32' ' ' HIS . 13.2 m-85 -108.62 -45.25 3.89 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.845 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 30.4 p -122.62 7.09 9.45 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.865 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 2.5 m120 55.72 38.02 29.6 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.826 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 33.8 tttp -103.74 134.16 47.52 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.907 179.889 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.453 ' CG1' HD13 ' A' ' 9' ' ' ILE . 1.0 OUTLIER -97.85 155.89 3.65 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.085 179.903 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.521 ' CE1' HD13 ' A' ' 25' ' ' LEU . 11.0 m-85 -138.71 176.26 8.85 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.878 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 18.9 mttm -100.3 -46.04 5.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.921 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 26.9 m-85 -109.83 139.33 45.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 116.182 -0.463 . . . . 0.0 110.86 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 ttpm? -53.23 -45.87 68.88 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.888 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.509 ' CG ' ' N ' ' A' ' 24' ' ' SER . 8.8 p-80 -55.09 -46.63 75.5 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.838 179.865 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . 0.509 ' N ' ' CG ' ' A' ' 23' ' ' HIS . 1.8 m -48.69 -50.3 33.9 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.256 -0.429 . . . . 0.0 110.856 -179.719 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.547 HD22 ' HB3' ' A' ' 10' ' ' PHE . 14.5 tp -71.25 -50.23 34.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.096 -0.502 . . . . 0.0 110.953 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.6 mm-40 -45.54 -43.44 11.9 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.183 -0.462 . . . . 0.0 110.845 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -69.61 -29.68 67.24 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.249 -0.432 . . . . 0.0 111.103 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . 0.4 ' O ' HG12 ' A' ' 31' ' ' ILE . 12.8 t60 -70.81 -39.02 73.31 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 116.213 -0.448 . . . . 0.0 110.837 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.424 ' O ' HG22 ' A' ' 33' ' ' THR . 18.7 mt -53.43 -18.08 2.4 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.238 -0.437 . . . . 0.0 110.921 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 41.5 mtt180 -56.3 -48.07 77.4 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.914 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . 0.4 HG12 ' O ' ' A' ' 28' ' ' HIS . 5.7 pt -68.15 -17.65 22.55 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.333 0 CA-C-N 116.164 -0.471 . . . . 0.0 111.145 179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.439 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.7 m-70 -83.01 -43.14 16.7 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.138 -0.483 . . . . 0.0 110.896 179.877 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.454 HG23 ' O ' ' A' ' 33' ' ' THR . 4.3 t -115.93 112.6 22.11 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.153 -179.91 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 10.3 m-80 -89.65 174.06 7.95 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.862 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -84.94 30.25 0.59 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.148 -0.478 . . . . 0.0 110.869 -179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . . . . . . . . . 18.1 tptp . . . . . 0 C--N 1.329 -0.304 0 CA-C-N 116.155 -0.475 . . . . 0.0 110.9 179.952 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.318 0 N-CA-C 112.499 -0.24 . . . . 0.0 112.499 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' SER . . . . . . . . . . . . . 10.0 m -58.51 103.27 0.14 Allowed 'General case' 0 C--N 1.33 -0.264 0 CA-C-O 120.881 0.372 . . . . 0.0 110.829 -179.667 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 31.5 t -159.69 136.37 9.21 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.112 -0.495 . . . . 0.0 110.851 -179.837 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -94.41 -46.41 3.01 Favored Glycine 0 N--CA 1.452 -0.299 0 C-N-CA 120.737 -0.745 . . . . 0.0 112.487 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -58.73 146.5 36.48 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-O 120.854 0.359 . . . . 0.0 110.89 -179.755 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . . . . . . . . . 73.8 m -77.9 -46.91 19.97 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.865 -179.806 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLY . . . . . . . . . . . . . . . 164.61 135.01 1.75 Allowed Glycine 0 N--CA 1.451 -0.308 0 C-N-CA 120.778 -0.725 . . . . 0.0 112.519 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.406 ' C ' ' HD2' ' A' ' 8' ' ' LYS . 0.1 OUTLIER -105.07 138.42 41.3 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.773 0.32 . . . . 0.0 110.863 -179.903 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 2.7 pp -141.15 152.36 19.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 116.25 -0.432 . . . . 0.0 111.11 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 47.0 m-85 -107.6 115.75 30.72 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.141 -0.481 . . . . 0.0 110.9 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' THR . . . . . . . . . . . . . 6.1 m -100.68 146.06 27.66 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.142 -0.481 . . . . 0.0 111.143 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' CYS . . . . . . . . . . . . . 13.5 t -96.78 123.14 40.4 Favored 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.247 -0.433 . . . . 0.0 110.869 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -82.09 14.48 2.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.91 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.683 ' CE2' HD22 ' A' ' 29' ' ' LEU . 13.2 m-85 -110.6 -45.84 3.46 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 116.172 -0.467 . . . . 0.0 110.923 -179.857 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . . . . . . . . . 29.5 p -122.82 8.29 9.39 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.111 -0.495 . . . . 0.0 110.878 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ASN . . . . . . . . . . . . . 23.0 m-80 55.24 37.74 29.36 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.927 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 48.9 tttt -106.31 134.21 49.79 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.176 -0.465 . . . . 0.0 110.917 179.904 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' VAL . . . . . 0.406 ' C ' ' CD1' ' A' ' 19' ' ' PHE . 0.7 OUTLIER -97.62 156.71 3.51 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 116.185 -0.461 . . . . 0.0 111.102 179.917 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' PHE . . . . . 0.556 ' CE1' HD13 ' A' ' 25' ' ' LEU . 1.6 m-85 -132.26 176.3 8.52 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.842 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LYS . . . . . . . . . . . . . 2.6 mmmp? -98.34 -35.04 10.44 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.1 -0.5 . . . . 0.0 110.917 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' PHE . . . . . . . . . . . . . 8.7 m-85 -119.12 159.79 23.31 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.875 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 43.9 tttp -68.79 -58.21 4.51 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.884 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . . . . . . . . . 1.8 p-80 -50.1 -40.15 44.93 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.185 -0.462 . . . . 0.0 110.857 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.0 m -51.63 -49.38 62.35 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.212 -0.449 . . . . 0.0 110.859 -179.785 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.556 HD13 ' CE1' ' A' ' 19' ' ' PHE . 13.8 tp -69.17 -47.84 63.87 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 116.113 -0.494 . . . . 0.0 110.907 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.0 mm100 -48.6 -49.53 36.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.207 -0.451 . . . . 0.0 110.876 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -63.38 -36.75 84.74 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 116.192 -0.458 . . . . 0.0 111.081 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' HIS . . . . . . . . . . . . . 21.1 t60 -59.49 -39.82 85.01 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.2 -0.454 . . . . 0.0 110.847 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.683 HD22 ' CE2' ' A' ' 14' ' ' TYR . 19.8 mt -55.48 -23.16 24.32 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 116.202 -0.454 . . . . 0.0 110.918 -179.933 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' ARG . . . . . . . . . . . . . 9.5 mmp_? -47.06 -48.56 22.34 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.901 179.902 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ILE . . . . . . . . . . . . . 5.9 pt -70.68 -19.23 21.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.294 0 CA-C-N 116.167 -0.47 . . . . 0.0 111.134 179.921 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' HIS . . . . . 0.436 ' NE2' ' HB2' ' A' ' 14' ' ' TYR . 13.5 m-70 -80.28 -45.16 18.39 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.857 179.9 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 37.0 p -50.43 128.95 21.12 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.234 -0.439 . . . . 0.0 111.155 -179.916 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -49.81 -54.22 20.58 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.855 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' GLU . . . . . . . . . . . . . 9.5 mt-10 -46.29 144.99 1.82 Allowed 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.896 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' LYS . . . . . 0.417 ' C ' ' HD3' ' A' ' 36' ' ' LYS . 8.0 tmtm? . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.896 179.926 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 181' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_