data_2a93_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 2a93 _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 ' 7' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 . . . . . 0 C--O 1.232 0.162 0 CA-C-O 121.143 0.497 . . . . 0.0 110.522 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.46 -52.48 45.78 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.375 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -62.63 -36.92 84.35 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.409 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -71.24 -32.35 68.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.496 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 15.2 tt0 -61.2 -38.27 85.97 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.618 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.7 mttt -71.24 -38.21 71.96 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.401 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 9.1 mt -62.05 -33.51 74.53 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.449 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.1 mt -75.46 -55.69 10.8 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.447 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 53.8 p -59.53 -37.33 78.08 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.694 -179.621 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -62.98 -35.78 81.3 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.317 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -68.25 -40.62 81.88 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.401 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -62.13 -36.09 80.75 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.448 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -62.69 -44.93 94.98 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.268 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -68.73 -33.01 73.21 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.36 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -62.34 -43.95 97.62 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mmmt -63.12 -38.37 90.92 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.437 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.9 ttt85 -68.5 -33.15 73.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.488 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 69.0 ttt-85 -62.35 -54.28 42.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.505 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -34.5 76.59 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.456 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -62.9 -44.34 96.36 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.466 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.8 mt -62.57 -35.17 78.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.425 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.3 tttp -72.33 -32.74 66.79 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.441 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 65.3 m-70 . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.453 -179.983 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 26.1 mttt . . . . . 0 CA--C 1.526 0.033 0 CA-C-O 121.057 0.456 . . . . 0.0 110.597 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 23.7 m-80 -61.23 -39.83 91.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.59 -179.903 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -61.65 -39.31 90.91 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.5 m -63.08 -37.11 85.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.17 179.824 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.401 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 93.3 m-70 -79.0 -41.51 28.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.695 -0.684 . . . . 0.0 110.309 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -61.63 -43.4 98.92 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.363 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -62.14 -53.75 50.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.358 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -60.46 -41.0 93.23 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.306 179.851 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.5 mm -62.83 -74.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.546 -0.752 . . . . 0.0 109.976 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -45.61 -29.78 1.32 Allowed 'General case' 0 CA--C 1.534 0.34 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.916 -178.272 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -73.91 -38.41 64.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.222 179.844 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 37.9 mt -66.26 -41.31 90.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.29 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.92 -41.46 99.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.466 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.74 -35.01 76.85 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.506 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -77.75 -50.43 12.4 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.402 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.49 -37.93 85.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.627 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.59 -52.39 64.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.577 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 56.7 mt -70.01 -30.82 68.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.585 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 8.6 mt -60.94 -63.92 1.13 Allowed 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.023 -0.535 . . . . 0.0 110.688 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -56.57 -31.62 64.4 Favored 'General case' 0 C--O 1.232 0.147 0 CA-C-N 115.849 -0.614 . . . . 0.0 111.052 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -60.17 -32.61 71.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.453 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -86.49 -33.72 20.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.325 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 24.4 t -62.45 -34.44 64.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.367 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -61.16 -33.85 74.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.574 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.56 -47.31 60.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.469 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.8 mt . . . . . 0 C--N 1.331 -0.229 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.468 179.938 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 20.6 mt-30 . . . . . 0 N--CA 1.461 0.094 0 CA-C-O 121.063 0.459 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.11 -53.09 15.83 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.415 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -63.48 -35.79 81.61 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.363 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -69.86 -32.34 70.66 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.446 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.3 tt0 -61.59 -53.24 58.93 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.445 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 pttt -61.48 -31.57 71.55 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.623 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.0 mt -66.36 -36.85 83.92 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.422 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 24.8 mt -77.93 -51.14 18.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.379 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.1 t -58.96 -38.32 78.81 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.704 -179.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -71.44 -37.22 71.43 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.266 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -68.19 -36.09 79.04 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.312 179.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -62.78 -39.05 93.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.3 tp -62.74 -42.22 99.56 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.209 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -67.83 -31.9 72.06 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.449 179.786 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.2 mtp180 -61.11 -39.86 91.57 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.459 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 69.2 mttt -69.3 -33.76 73.66 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.387 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 39.5 ttt180 -70.54 -38.25 74.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.444 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -66.42 -43.81 84.71 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.384 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -63.72 -42.07 97.99 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.309 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.0 tt0 -68.25 -40.44 81.97 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.356 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 33.2 mt -61.98 -37.43 84.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.434 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.12 -43.07 99.64 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.476 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.44 179.935 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 27.0 mmtt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 121.059 0.457 . . . . 0.0 110.477 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -65.03 -39.94 94.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.497 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -62.46 -49.28 76.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.401 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 81.7 p -62.84 -32.57 73.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.459 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 21.9 m-70 -64.5 -46.12 84.36 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.85 -0.613 . . . . 0.0 110.605 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -59.77 -42.02 92.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.756 -179.861 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -62.36 -34.0 75.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -66.16 -45.69 80.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.415 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -58.86 -72.84 0.08 OUTLIER 'Isoleucine or valine' 0 N--CA 1.464 0.267 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.292 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -45.32 -29.62 1.08 Allowed 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.984 -178.217 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -77.19 -37.44 53.59 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.031 -0.532 . . . . 0.0 110.301 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.1 mt -70.39 -49.78 45.49 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.528 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 33.8 mttm -61.36 -37.89 84.98 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.64 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -70.13 -40.71 74.67 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.535 -179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -73.07 -47.72 42.13 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -64.93 -33.84 76.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.49 -179.869 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.0 -49.67 75.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.516 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -62.98 -32.76 74.17 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.379 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 9.1 mt -63.92 -56.28 16.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.414 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -57.9 -44.74 86.96 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.689 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -55.79 -31.23 62.45 Favored 'General case' 0 N--CA 1.466 0.354 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.785 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -88.22 -34.98 17.58 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.115 179.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.3 t -69.61 -33.05 54.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.148 179.79 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.15 -50.4 48.14 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.89 -37.68 88.29 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.43 -179.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 51.9 mt . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.431 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 121.088 0.47 . . . . 0.0 110.376 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.38 -45.16 88.88 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.374 179.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -69.4 -39.62 77.82 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.341 -179.888 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -64.85 -42.1 95.16 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.342 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.43 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 43.5 tttt -74.3 -39.19 63.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.4 mt -64.97 -43.79 91.49 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.33 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 18.8 mt -62.22 -51.61 70.35 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.361 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 p -58.95 -47.95 83.26 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.688 -179.632 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -64.16 -42.47 96.73 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.362 179.921 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -61.82 -34.85 76.67 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.399 179.816 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -61.8 -37.12 83.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.351 179.782 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.66 -48.56 78.8 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.171 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -63.14 -33.4 75.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.104 179.746 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 33.9 mtm180 -63.2 -39.03 93.47 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.249 179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.19 -39.57 93.16 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.822 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -67.47 -33.28 74.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.3 mtm180 -63.02 -55.45 25.57 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.414 -179.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.0 mt-10 -61.42 -38.36 86.84 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.562 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -62.09 -35.79 79.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.585 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 4.9 mt -68.88 -58.07 4.66 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.603 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.3 ptmt -60.89 -31.39 70.88 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.9 m-70 . . . . . 0 C--N 1.33 -0.25 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.456 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.46 0.063 0 CA-C-O 121.113 0.482 . . . . 0.0 110.463 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 5.8 m-20 -64.18 -32.59 74.22 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.479 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.1 t70 -61.93 -48.87 78.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.534 179.903 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.1 p -62.13 -32.57 73.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.508 179.843 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 15.5 m-70 -61.81 -38.52 88.44 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.463 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -69.92 -48.0 60.23 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.456 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -62.38 -38.84 91.16 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.335 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -62.26 -41.79 98.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.318 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 6.9 mm -59.96 -71.48 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.53 0.202 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.17 179.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -48.31 -27.93 2.82 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.166 -0.925 . . . . 0.0 111.771 -178.233 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 18.2 t70 -78.93 -26.54 43.64 Favored 'General case' 0 N--CA 1.463 0.197 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.015 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -81.16 -41.93 21.66 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-O 121.194 0.521 . . . . 0.0 110.397 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -69.25 -33.69 73.65 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.84 -179.697 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -77.38 -33.13 55.27 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-O 121.211 0.529 . . . . 0.0 110.506 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 66.4 tp60 -70.79 -43.97 67.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.207 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 29.7 m-20 -65.45 -32.58 74.27 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.374 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.07 -46.47 88.95 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -65.37 -40.94 94.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.284 179.893 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 76.1 mt -65.06 -46.63 80.42 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.358 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.71 -43.72 90.15 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.528 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -55.74 -38.35 69.69 Favored 'General case' 0 N--CA 1.464 0.273 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.733 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 22.3 mm-40 -77.96 -34.19 51.14 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.98 179.622 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.14 -33.24 54.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.176 179.77 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.3 ttt85 -62.25 -46.01 90.73 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.509 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.05 -38.57 91.56 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.461 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.7 mt . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.527 179.948 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 tp60 . . . . . 0 C--O 1.232 0.139 0 CA-C-O 121.061 0.458 . . . . 0.0 110.451 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.44 -50.78 28.37 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.352 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -65.85 -36.74 84.29 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.419 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -69.35 -33.88 73.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.452 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.1 tp60 -63.51 -34.06 76.95 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.439 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 63.8 mttt -72.17 -35.79 69.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.481 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 17.0 mt -63.17 -39.17 93.88 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.402 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 57.9 mt -68.42 -54.66 20.06 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.434 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 61.2 p -59.14 -31.81 69.29 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.841 -179.642 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -66.31 -44.28 83.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.361 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 -62.69 -36.08 81.78 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.381 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -64.1 -34.25 77.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.4 179.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.7 tp -64.24 -43.97 93.28 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.403 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -72.54 -30.46 64.47 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.437 179.909 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.3 mtp85 -61.03 -51.68 68.18 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.427 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 ptpp? -62.63 -30.79 71.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.465 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -65.63 -37.92 87.93 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.388 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 mtp180 -63.75 -47.78 79.63 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.408 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -62.85 -38.1 89.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.435 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.3 tp60 -66.31 -43.04 87.38 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.423 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.2 mt -61.99 -40.31 95.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.438 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 mtpm? -63.79 -35.55 80.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.397 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 . . . . . 0 C--N 1.33 -0.24 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.357 179.924 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt . . . . . 0 C--O 1.232 0.167 0 CA-C-O 120.995 0.426 . . . . 0.0 110.492 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -71.18 -32.45 68.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.329 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 21.1 t70 -63.59 -43.4 97.06 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.365 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.1 p -64.08 -33.02 74.82 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.349 179.878 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 12.7 m-70 -62.36 -41.43 98.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.378 179.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.44 -39.61 67.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.526 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -64.51 -51.83 60.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.446 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -60.72 -41.48 95.34 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.443 179.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 22.0 mt -61.96 -74.2 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.016 179.799 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.55 -33.04 2.55 Favored 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.693 -178.123 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -69.13 -39.85 78.63 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.929 -0.578 . . . . 0.0 109.916 179.655 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.8 mt -66.2 -33.31 75.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.218 179.676 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -73.53 -39.5 64.71 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.403 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.0 mmt85 -62.12 -39.8 93.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.453 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -65.38 -47.08 77.58 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.284 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.0 m-20 -63.44 -33.47 75.62 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.978 -0.556 . . . . 0.0 110.385 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.14 -53.65 50.11 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.85 -33.03 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.278 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 22.9 mt -61.95 -52.27 64.72 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.91 -43.7 86.36 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.692 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 17.8 tt0 -55.67 -31.87 62.75 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.831 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -85.66 -33.89 21.47 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.123 179.542 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 41.1 t -68.73 -33.33 58.99 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.209 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.167 179.812 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 32.2 mtt180 -62.13 -41.19 98.01 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.38 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.09 -34.8 78.42 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.6 mm? . . . . . 0 C--N 1.331 -0.226 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.411 179.936 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.088 0 CA-C-O 121.108 0.48 . . . . 0.0 110.408 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.02 -42.02 24.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.469 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -63.53 -41.79 98.45 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.393 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -67.53 -35.54 79.28 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.396 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -61.89 -32.38 72.75 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.535 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.7 ttmm -75.16 -43.28 53.21 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.52 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.5 mt -61.96 -47.01 86.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.524 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.406 HG12 ' CE1' ' B' ' 13' ' ' HIS . 54.3 mt -65.17 -53.07 44.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.191 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.7 p -58.97 -31.37 68.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.806 -179.78 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -73.17 -36.73 66.66 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -72.55 -42.12 65.05 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.45 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -62.05 -41.8 98.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.427 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tp -62.71 -33.12 74.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.338 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.5 mt -68.47 -34.82 76.61 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 29.2 mtm180 -62.44 -42.57 99.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.432 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.1 ttmm -76.7 -32.53 57.94 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.502 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.07 -53.53 54.22 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.527 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -60.0 -39.85 87.21 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.628 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -62.36 -35.63 79.73 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.371 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -70.76 -32.85 70.12 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.431 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 74.1 mt -62.24 -43.42 98.87 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.378 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.1 mtpp -65.21 -34.22 77.85 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.362 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.0 m-70 . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.378 179.993 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.5 mttt . . . . . 0 C--O 1.231 0.101 0 CA-C-O 121.018 0.437 . . . . 0.0 110.443 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 71.2 m-20 -67.09 -33.09 74.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -67.41 -43.97 79.94 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.467 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.8 p -63.05 -36.68 84.4 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.372 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.406 ' CE1' HG12 ' A' ' 14' ' ' ILE . 65.2 m-70 -64.13 -33.09 74.98 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -66.95 -42.97 84.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.534 -179.884 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 81.6 mt-30 -61.42 -53.33 57.9 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.457 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.6 t0 -60.61 -42.73 97.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.341 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 20.0 mt -61.56 -73.78 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.183 179.813 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.55 -29.91 1.31 Allowed 'General case' 0 CA--C 1.533 0.326 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.836 -178.198 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -73.76 -38.73 64.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.192 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -68.49 -38.33 80.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.301 179.792 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 24.8 mmtt -67.69 -37.71 82.69 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.394 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 22.2 mtt-85 -61.58 -35.88 79.08 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.525 -179.913 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -74.18 -49.59 22.88 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.475 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 76.2 m-20 -61.22 -32.55 72.33 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.554 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.87 -34.78 77.35 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.34 -39.37 28.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 10.2 mt -63.8 -51.8 63.14 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.335 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -57.74 -44.86 86.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.714 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -55.79 -31.48 62.66 Favored 'General case' 0 N--CA 1.464 0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.789 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 -87.56 -33.56 18.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.209 179.675 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.9 t -69.84 -32.77 53.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.172 179.846 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.39 -41.25 93.88 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.384 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.85 -50.69 22.39 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.476 179.985 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 . . . . . 0 N--CA 1.462 0.161 0 CA-C-O 121.034 0.445 . . . . 0.0 110.714 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.51 -44.02 22.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.38 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -65.52 -47.2 76.76 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.521 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -60.06 -34.17 73.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.599 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.73 -40.38 94.86 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 mmmt -63.72 -39.51 94.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.481 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.7 mt -61.8 -45.57 93.28 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.412 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.403 HG12 ' CE1' ' B' ' 13' ' ' HIS . 76.5 mt -64.55 -51.29 69.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.365 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.0 m -58.64 -46.91 86.08 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.801 -179.568 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.76 -33.91 76.14 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.971 -0.558 . . . . 0.0 110.305 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -75.61 -41.78 53.48 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.306 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -64.78 -32.14 73.69 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.471 179.899 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 tp -75.68 -31.97 59.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.464 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.7 mt -75.08 -44.43 47.46 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.719 -179.786 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 7.4 ptm180 -61.1 -33.43 73.34 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.562 -179.765 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.0 tttp -68.97 -38.9 79.64 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.263 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.6 mmm180 -70.47 -32.76 70.43 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.376 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -61.75 -56.33 20.69 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.734 -0.667 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -61.72 -35.32 77.71 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.416 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.5 tt0 -69.79 -45.8 67.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.229 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.39 -40.1 95.14 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.166 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -71.42 -32.06 67.97 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.455 179.878 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 . . . . . 0 C--N 1.331 -0.21 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.379 179.957 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttt . . . . . 0 N--CA 1.461 0.086 0 CA-C-O 120.996 0.427 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 24.6 m-20 -61.76 -32.65 72.92 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.458 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -73.95 -37.52 64.52 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -73.39 -36.78 66.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.442 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.403 ' CE1' HG12 ' A' ' 14' ' ' ILE . 57.4 m-70 -62.19 -35.83 80.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.52 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 -69.13 -46.41 67.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.746 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -61.73 -50.25 73.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.583 -179.814 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -61.29 -44.04 97.87 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.499 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 20.4 mt -60.74 -72.83 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.313 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -45.65 -30.21 1.48 Allowed 'General case' 0 CA--C 1.533 0.305 0 CA-C-N 115.28 -0.873 . . . . 0.0 111.714 -178.076 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 36.1 t70 -72.23 -41.02 67.31 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.966 -0.561 . . . . 0.0 109.939 179.446 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 40.0 mt -71.13 -38.96 72.26 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.527 -0.76 . . . . 0.0 110.254 179.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 8.2 ttmt -62.78 -43.34 99.06 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.583 -179.861 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -61.43 -36.39 80.23 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.677 -179.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -78.6 -49.22 13.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.466 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -61.59 -32.37 72.48 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.87 -49.07 61.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.519 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.25 -32.63 64.83 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.497 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 26.3 mt -62.08 -57.7 10.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -57.59 -43.08 84.35 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.637 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 20.6 tm0? -55.76 -29.38 59.5 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.912 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 54.4 mt-30 -94.69 -38.02 11.02 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.295 179.77 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.2 t -66.5 -32.72 59.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.221 179.782 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -32.55 71.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.552 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.42 -42.75 43.1 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.431 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.325 179.988 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 C--O 1.232 0.141 0 CA-C-O 121.118 0.485 . . . . 0.0 110.428 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.48 -46.91 52.65 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.501 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -65.38 -33.08 75.12 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.481 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -62.3 -44.52 96.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.41 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 6.6 mm100 -65.01 -33.27 75.65 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.489 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.5 ttmt -71.8 -40.1 69.42 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.463 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.6 mt -61.56 -38.31 87.03 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.529 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 55.9 mt -74.47 -53.56 16.69 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.378 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.6 t -59.02 -32.5 69.79 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.826 -179.549 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -70.74 -42.37 70.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.37 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -62.78 -36.87 84.52 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.384 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 33.5 t70 -62.7 -38.61 91.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.861 -0.608 . . . . 0.0 110.319 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -62.38 -34.25 76.34 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.407 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.9 mt -79.44 -32.75 42.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.416 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.0 mtp180 -63.44 -38.58 91.68 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.473 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -76.74 -26.2 54.34 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.842 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 25.3 tpt180 -77.8 -42.57 33.39 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.734 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -64.5 -38.94 92.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.87 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -69.2 -32.95 72.56 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.053 0.454 . . . . 0.0 110.36 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -75.03 -36.04 61.9 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.212 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.15 -38.06 81.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.38 179.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.1 ttpp -64.53 -34.89 79.29 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.338 179.796 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.3 m-70 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.509 179.889 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.1 ttmt . . . . . 0 C--O 1.231 0.112 0 CA-C-O 121.058 0.456 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -63.44 -40.81 98.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.428 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.89 -33.84 76.15 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.372 -179.906 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.5 m -73.3 -32.9 64.9 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.561 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 82.5 m-70 -71.04 -32.47 69.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.548 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 30.7 tt0 -68.01 -52.17 38.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.2 tp60 -61.7 -42.59 99.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.386 -179.867 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -62.33 -42.64 99.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.355 179.885 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.41 HG22 HD11 ' B' ' 17' ' ' ILE . 14.7 mt -58.81 -69.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.34 179.909 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.85 -29.43 1.36 Allowed 'General case' 0 CA--C 1.535 0.367 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.916 -178.167 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -77.05 -36.97 55.57 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.327 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 13.4 mt -77.15 -34.21 56.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.48 179.852 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -46.23 42.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.659 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.3 ttt180 -61.27 -37.86 84.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.697 -179.774 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 -65.78 -47.94 73.47 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.428 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 60.1 m-20 -72.92 -30.09 63.63 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.788 -179.865 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -63.23 1.37 Allowed 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.742 -179.753 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.5 pp -60.7 -31.33 70.61 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.741 -179.82 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 37.4 mt -70.43 -53.69 15.4 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.515 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.6 -44.52 85.49 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.666 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.26 -31.44 63.58 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.793 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -87.33 -33.95 19.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.207 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 47.5 t -71.55 -32.82 47.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.225 179.812 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -45.2 85.12 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.414 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.18 -51.67 66.89 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.403 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.3 mp . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.458 -179.989 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 . . . . . 0 CA--C 1.527 0.08 0 CA-C-O 121.045 0.45 . . . . 0.0 110.553 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 -50.17 8.59 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.508 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -61.97 -37.19 83.82 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.433 -179.853 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -70.36 -32.68 70.47 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.572 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.6 tt0 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.486 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -75.58 -37.61 59.78 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 35.2 mt -63.53 -41.74 98.46 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.539 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.2 mt -64.3 -52.33 57.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.0 p -58.9 -39.76 82.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.834 -179.635 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -70.71 -50.88 31.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.36 179.855 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -62.12 -34.63 76.71 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.36 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -60.34 -38.59 84.25 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.52 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 tt -65.9 -37.33 85.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.358 179.9 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -73.32 -31.68 64.13 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.561 179.886 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.2 mtm105 -61.85 -50.85 70.59 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.483 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.6 pttt -62.03 -31.31 71.69 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.409 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.82 -45.77 70.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.331 179.861 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 32.8 ttp180 -69.73 -31.08 68.86 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.449 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -60.19 -40.68 90.86 Favored 'General case' 0 N--CA 1.462 0.128 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.8 mm-40 -67.88 -51.21 50.71 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.228 179.846 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 14.7 mt -62.46 -34.39 76.71 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.253 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -30.27 58.55 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.724 -0.671 . . . . 0.0 110.612 179.922 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 . . . . . 0 C--N 1.331 -0.218 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.626 -179.923 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt . . . . . 0 N--CA 1.461 0.091 0 CA-C-O 121.072 0.463 . . . . 0.0 110.473 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 21.8 m-80 -62.98 -37.12 85.84 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.368 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.35 -44.65 95.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 70.8 p -75.98 -31.95 59.23 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.444 179.868 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 26.0 m-70 -61.71 -56.46 19.41 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.573 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 mm-40 -61.17 -47.69 85.01 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.596 -179.881 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.4 tp60 -61.61 -50.14 73.75 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.502 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -60.58 -40.4 91.55 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.376 179.827 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 20.0 mt -61.97 -74.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.72 . . . . 0.0 109.958 179.689 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.66 -31.02 2.62 Favored 'General case' 0 CA--C 1.532 0.276 0 CA-C-N 115.266 -0.879 . . . . 0.0 111.73 -178.386 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -75.17 -35.7 61.56 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.222 179.877 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 12.4 mt -62.33 -42.28 99.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.317 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.1 mttt -64.62 -38.72 91.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.579 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 39.8 mtt-85 -69.06 -37.54 78.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.542 -179.832 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 61.2 tp60 -78.04 -46.0 22.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.51 -179.846 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 11.7 m-20 -61.31 -32.48 72.34 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.547 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.03 -55.91 9.38 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.447 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -61.3 -32.62 72.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.423 -179.862 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 29.7 mt -62.77 -52.95 61.22 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.433 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -58.0 -45.6 86.57 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.731 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -55.02 -29.5 57.51 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -91.43 -32.51 15.6 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.325 179.782 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 47.4 t -71.81 -32.67 45.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.222 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.288 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 ptm180 -61.25 -27.18 68.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.868 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.9 35.11 2.11 Favored 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.206 0.527 . . . . 0.0 110.435 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.8 mt . . . . . 0 C--N 1.33 -0.255 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.351 179.972 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 . . . . . 0 N--CA 1.462 0.125 0 CA-C-O 121.086 0.47 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.92 -48.85 74.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.422 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.7 tt0 -62.53 -33.11 74.26 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.42 179.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -63.82 -40.76 97.37 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.459 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -62.57 -33.56 75.2 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.397 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mttp -77.99 -34.18 50.97 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.471 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.9 mt -63.4 -40.38 97.06 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.6 mt -67.45 -54.97 19.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.462 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 54.4 p -58.78 -31.77 68.7 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.807 -179.635 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 30.1 tt0 -68.91 -34.3 75.17 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.429 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.3 tt0 -72.85 -35.15 67.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.436 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -62.34 -44.27 96.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.397 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.32 -39.04 91.76 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.2 mt -71.62 -31.57 67.03 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.406 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.3 mtp85 -60.89 -51.69 68.21 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.548 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.92 -32.97 74.37 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.352 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -69.29 -41.93 76.16 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.38 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -62.27 -36.73 82.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.469 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -69.99 -46.67 64.68 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -67.44 -41.13 85.26 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.49 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 34.1 mt -62.65 -42.68 99.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.514 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 ttmm -69.66 -33.6 72.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.466 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.426 -180.0 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 3.4 tptt . . . . . 0 N--CA 1.462 0.129 0 CA-C-O 121.079 0.466 . . . . 0.0 110.504 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.1 m120 -60.95 -32.52 72.04 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.514 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -62.52 -39.91 95.06 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.307 179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.4 m -64.56 -33.46 75.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 -76.91 -41.48 43.39 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.427 179.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.7 mt-30 -64.7 -44.22 90.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.638 -179.866 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -59.75 -55.2 37.22 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.7 -179.816 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -61.09 -40.81 95.14 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.368 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 15.3 mt -62.23 -72.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.062 179.859 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -45.33 -29.92 1.16 Allowed 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.192 -0.913 . . . . 0.0 111.815 -178.238 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -73.52 -40.56 63.92 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.084 179.641 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.3 mt -69.52 -44.34 71.23 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.304 179.841 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.7 mmmm -61.06 -35.59 77.34 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.587 -179.858 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 70.8 mtt-85 -61.58 -55.32 32.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.54 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.75 -47.47 75.17 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.474 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -62.33 -31.19 71.78 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.657 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.8 -59.43 5.4 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.534 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.9 mp -63.86 -30.78 71.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.535 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 11.5 mt -61.35 -67.26 0.42 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.734 -179.864 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -59.04 -32.51 69.81 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.903 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.9 tt0 -60.74 -31.99 71.28 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.552 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -95.97 -35.82 11.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.422 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 38.3 t -69.04 -34.8 65.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.249 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -62.38 -33.72 75.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.48 179.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.95 -33.28 39.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.462 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.31 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 . . . . . 0 N--CA 1.461 0.119 0 CA-C-O 121.042 0.449 . . . . 0.0 110.553 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.12 -48.12 11.73 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.415 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -62.11 -42.97 99.76 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.492 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.97 -32.79 74.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -61.75 -32.86 73.14 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.414 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.9 mttp -75.84 -40.14 55.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.452 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.6 mt -60.82 -40.33 92.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.459 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 23.5 mt -67.39 -54.18 26.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.309 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 15.0 m -59.74 -31.9 70.06 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.726 -179.59 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.46 -58.06 8.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.285 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.7 -31.55 71.71 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.538 179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.4 t70 -72.73 -42.44 64.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.394 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.6 tp -62.53 -34.28 76.59 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.297 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 mt -72.69 -31.45 65.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.472 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 61.0 mtp85 -60.87 -52.52 64.73 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.465 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 mmmt -62.46 -32.95 73.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.34 179.876 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 15.1 ttt85 -71.91 -33.42 68.28 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.448 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 51.4 ttp85 -61.99 -50.22 72.93 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -65.7 -33.93 77.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.42 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -64.91 -35.33 80.81 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.37 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.6 mt -70.58 -36.5 73.62 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.418 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -74.3 -32.58 62.92 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 30.1 m-70 . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.548 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.9 mmtt . . . . . 0 N--CA 1.461 0.111 0 CA-C-O 120.994 0.426 . . . . 0.0 110.496 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.2 m-80 -62.93 -34.7 78.02 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.514 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.29 -40.23 93.59 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.476 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -62.19 -33.61 74.86 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.43 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 94.9 m-70 -77.81 -32.84 52.54 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -67.83 -49.65 61.07 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.551 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -60.6 -39.44 88.15 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.615 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -68.83 -42.49 77.13 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.226 0.536 . . . . 0.0 110.227 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.458 HD11 HG22 ' B' ' 17' ' ' ILE . 20.2 mt -61.59 -73.7 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.258 179.79 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -44.25 -30.3 0.78 Allowed 'General case' 0 CA--C 1.533 0.319 0 CA-C-N 115.141 -0.936 . . . . 0.0 112.072 -178.232 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -74.7 -40.41 61.37 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.306 179.822 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 48.5 mt -66.36 -44.12 84.07 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.273 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttm -61.33 -30.53 70.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.541 -179.897 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 2.7 tmm_? -66.83 -56.17 11.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.417 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.6 tm0? -62.3 -37.42 85.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.362 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 8.4 m-20 -75.08 -29.62 60.7 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.584 -179.906 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.19 -57.78 11.54 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.781 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 pp -63.19 -30.85 71.92 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.956 -0.565 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.78 -66.29 0.56 Allowed 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.725 -179.862 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.33 -31.17 67.3 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.993 -179.762 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -57.81 -32.5 67.63 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.544 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -86.33 -32.93 20.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.201 179.641 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 24.1 t -68.55 -34.54 65.91 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.179 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.313 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.77 -32.35 71.66 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.515 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.46 -33.19 75.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.382 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.4 mm? . . . . . 0 C--N 1.33 -0.26 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.268 179.943 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 pt20 . . . . . 0 N--CA 1.462 0.16 0 CA-C-O 121.04 0.447 . . . . 0.0 110.679 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.32 40.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.486 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -62.17 -34.75 77.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.479 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -68.27 -38.05 81.33 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.461 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 13.7 tt0 -61.67 -32.63 72.81 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.499 -179.875 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.63 -38.95 58.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.515 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.4 mt -60.2 -41.2 92.48 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.666 -179.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.3 mt -69.9 -51.46 39.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.36 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.8 t -58.72 -45.65 89.14 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.921 -179.453 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.34 -35.16 76.64 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.65 -36.35 78.46 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.344 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -63.14 -39.66 95.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.342 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.7 mp -62.14 -42.83 99.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.456 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.5 mt -67.55 -32.28 72.94 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.472 179.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.7 mtp180 -61.45 -48.16 82.39 Favored 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.455 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 ptpt -76.33 -29.0 57.1 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.645 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.5 ttt85 -60.89 -58.6 7.75 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.503 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.37 -31.8 71.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.578 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 21.0 mt-10 -61.05 -35.52 77.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.565 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -76.84 -38.28 54.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.393 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 28.6 mt -63.44 -39.46 94.54 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.417 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 32.8 mttt -67.07 -35.71 80.41 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.416 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.8 m-70 . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.453 -179.987 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.2 tptt . . . . . 0 N--CA 1.461 0.095 0 CA-C-O 121.023 0.439 . . . . 0.0 110.363 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 64.6 m-80 -70.35 -32.81 70.68 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.462 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -62.22 -47.58 83.8 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.427 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.3 p -62.36 -32.85 73.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.487 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 -65.63 -46.06 80.7 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.5 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 mm100 -59.62 -32.04 70.05 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.676 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -32.62 50.1 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.514 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -70.62 -47.69 58.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.632 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -60.34 -71.53 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.531 0.237 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.356 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.68 -29.8 0.82 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.29 -0.868 . . . . 0.0 112.112 -178.082 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.9 t70 -76.7 -38.77 53.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.121 0.486 . . . . 0.0 110.303 179.845 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.0 mt -70.3 -35.66 73.82 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.305 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -72.38 -35.66 68.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.488 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.7 ttt180 -61.72 -38.13 86.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.404 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 16.9 mm100 -70.21 -42.58 72.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.368 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -70.09 -31.81 69.57 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.495 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -48.88 79.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.976 -0.557 . . . . 0.0 110.536 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -79.18 -35.31 42.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 24.1 mt -62.48 -55.93 22.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.408 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -57.16 -44.08 83.13 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.647 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -55.11 -31.33 61.16 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.778 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -86.43 -34.17 20.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.18 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 42.7 t -67.52 -33.09 60.09 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.213 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.242 179.758 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -61.85 -32.79 73.16 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.439 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.33 -51.61 19.9 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.475 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.331 -0.239 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.302 179.996 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 39.0 mt-30 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 121.131 0.491 . . . . 0.0 110.434 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.05 -39.56 94.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.459 179.903 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -67.49 -45.47 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.477 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -64.42 -43.38 94.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.447 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.2 tt0 -61.52 -32.7 72.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.426 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -81.21 -40.08 24.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.493 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 10.1 mt -61.62 -47.6 84.68 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.512 -179.912 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 50.1 mt -64.79 -52.32 55.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.388 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.0 m -59.41 -38.14 79.82 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.745 -179.669 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -70.09 -37.44 75.4 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.41 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -68.55 -35.0 76.81 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.337 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -62.21 -44.79 95.79 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.39 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.3 tp -62.0 -32.56 73.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.469 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.7 mt -70.82 -32.75 69.91 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.478 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 52.4 mtm-85 -62.43 -51.81 66.03 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -61.8 -32.82 73.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.475 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.4 ttt180 -70.88 -43.22 68.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.482 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.5 ttt-85 -69.17 -33.07 72.82 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.458 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -62.54 -37.35 85.76 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.516 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.7 mm-40 -75.17 -39.66 60.12 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.473 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 45.9 mt -62.1 -36.48 81.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -70.07 -32.29 70.31 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.467 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.8 m-70 . . . . . 0 C--N 1.332 -0.181 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.565 -179.882 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.461 0.122 0 CA-C-O 121.125 0.488 . . . . 0.0 110.413 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 29.1 m-20 -68.01 -32.94 73.68 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.379 179.887 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.2 m-20 -62.16 -46.25 89.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.769 -0.651 . . . . 0.0 110.322 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 44.1 p -62.37 -33.15 74.17 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.368 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 16.5 m-70 -64.13 -38.95 92.91 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.406 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -66.36 -39.03 88.9 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.696 -0.684 . . . . 0.0 110.608 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -60.42 -55.61 31.39 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.633 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -60.33 -40.24 89.95 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.324 179.845 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 16.8 mt -62.8 -74.16 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 115.755 -0.657 . . . . 0.0 109.96 179.706 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -46.41 -31.07 2.43 Favored 'General case' 0 CA--C 1.535 0.376 0 CA-C-N 115.235 -0.893 . . . . 0.0 111.79 -178.189 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -71.75 -36.58 70.46 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.275 179.779 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 36.9 mt -68.78 -47.27 66.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.344 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.3 mttm -61.77 -41.21 97.41 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.595 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -61.88 -35.01 77.07 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.459 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.18 -46.87 13.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.383 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -63.24 -41.91 99.13 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.36 -50.55 71.12 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.346 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.1 mt -66.03 -33.53 76.0 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.307 179.88 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 9.9 mt -64.84 -57.22 9.44 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.33 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -58.22 -43.38 87.68 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.592 179.885 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.7 tp-100 -55.58 -31.42 62.2 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.826 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -87.93 -33.85 18.33 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.152 179.703 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.6 t -71.01 -33.17 50.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.193 179.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmp_? -72.55 -37.44 68.27 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.353 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.72 -53.86 14.0 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.439 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.347 -179.977 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.958 0.409 . . . . 0.0 110.489 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.49 -42.07 53.82 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.96 -0.563 . . . . 0.0 110.428 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.83 -40.89 96.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.406 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -64.25 -33.7 76.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.296 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 tm0? -62.6 -32.78 73.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.39 -42.17 62.44 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.454 -179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 16.5 mt -62.05 -41.25 97.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.454 -179.913 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 20.2 mt -68.05 -55.19 17.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 p -59.66 -34.18 72.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.775 -179.673 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -74.59 -43.01 57.65 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.365 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -66.21 -36.8 83.99 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.428 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -63.78 -37.25 86.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.408 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.53 -44.32 96.65 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.431 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.83 -31.35 71.91 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.543 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 75.1 mtt180 -61.11 -49.54 76.87 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.548 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt -62.21 -42.63 99.48 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.406 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 -66.26 -32.58 74.08 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.501 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 35.7 ttt180 -65.0 -57.27 9.14 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.466 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 9.5 pt-20 -61.09 -31.92 71.59 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.593 -179.822 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 mm-40 -74.7 -33.03 62.34 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.451 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.98 -32.93 72.85 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.457 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.0 tmmm? -77.62 -32.81 53.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 28.5 m-70 . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.348 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 29.9 mmtt . . . . . 0 C--O 1.231 0.089 0 CA-C-O 121.167 0.508 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.3 m-20 -66.54 -31.65 72.51 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.522 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -60.72 -56.37 22.12 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.48 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.6 t -61.64 -32.97 73.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.471 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -62.56 -53.85 48.57 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.482 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 20.2 tm0? -58.23 -31.11 67.05 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.847 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -70.28 -43.96 69.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.458 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -62.4 -47.31 84.68 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.535 -179.873 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.1 mp -58.72 -72.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.441 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.11 -29.17 1.42 Allowed 'General case' 0 CA--C 1.535 0.371 0 CA-C-N 115.347 -0.842 . . . . 0.0 111.854 -178.233 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.3 t70 -77.37 -36.21 53.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.134 0.492 . . . . 0.0 110.407 179.882 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -71.93 -40.21 68.9 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.519 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 10.6 mmtp -61.62 -42.97 99.64 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.493 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.6 tpp180 -62.08 -34.61 76.62 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.505 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -53.4 8.68 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.428 179.874 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.22 -32.48 72.26 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.468 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -42.88 94.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.4 tp -67.46 -47.45 70.08 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.424 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 4.8 mp -62.2 -48.08 81.6 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.397 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -59.14 -44.09 92.05 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.414 179.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -56.11 -33.56 65.22 Favored 'General case' 0 N--CA 1.464 0.268 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.726 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 44.0 mt-30 -83.75 -34.03 24.93 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.105 179.558 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.8 t -71.26 -33.17 49.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.636 -0.711 . . . . 0.0 110.106 179.815 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.48 -38.53 91.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.416 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.31 -37.6 74.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.434 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 mt . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.373 179.953 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 . . . . . 0 N--CA 1.462 0.141 0 CA-C-O 121.147 0.499 . . . . 0.0 110.701 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.1 -46.54 77.3 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.166 179.757 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -65.18 -38.28 90.01 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.361 179.806 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -70.72 -33.16 70.56 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.3 179.905 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.1 mt-30 -61.21 -32.52 72.29 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.438 179.851 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mmtp -81.74 -32.39 31.57 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.454 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.5 mt -73.84 -48.33 31.98 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.445 -179.916 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 48.0 mt -62.56 -51.66 69.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.241 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 97.2 p -59.26 -32.14 69.72 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.659 -179.664 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -71.68 -45.82 60.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.341 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -67.45 -36.94 82.19 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.407 179.906 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -62.01 -36.43 81.52 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.38 179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.6 tt -66.62 -35.98 81.49 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.287 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -72.67 -32.24 65.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.425 179.871 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -61.72 -43.4 98.93 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.465 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -68.05 -33.9 75.43 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.04 -34.01 74.53 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.422 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.8 ttt-85 -69.26 -41.46 76.87 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.365 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.78 -35.75 80.82 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.418 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -67.94 -36.26 79.83 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.398 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 57.7 mt -64.1 -43.92 93.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.465 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 -34.66 78.73 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.47 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m-70 . . . . . 0 C--N 1.33 -0.27 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.438 -179.964 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mmtp . . . . . 0 C--O 1.232 0.139 0 CA-C-O 121.119 0.485 . . . . 0.0 110.438 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 10.9 m120 -69.63 -36.29 75.99 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.299 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -61.81 -44.25 97.22 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.509 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 p -62.01 -32.77 73.29 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.421 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 14.3 m-70 -65.24 -40.73 94.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.437 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -66.93 -36.59 82.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.655 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -61.8 -46.23 90.4 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.498 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.58 -39.03 89.7 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.259 179.896 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.431 HD11 HG22 ' B' ' 17' ' ' ILE . 21.1 mt -62.14 -74.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.557 -0.747 . . . . 0.0 109.964 179.676 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -45.5 -29.97 1.3 Allowed 'General case' 0 CA--C 1.534 0.355 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.684 -178.306 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -73.26 -39.94 65.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.193 179.804 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 39.7 mt -64.69 -39.15 93.17 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.317 179.817 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 12.3 mttm -65.95 -32.36 73.81 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.73 -0.668 . . . . 0.0 110.469 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 46.7 ttt85 -62.19 -51.41 67.91 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -66.9 -44.42 80.84 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.425 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -65.03 -33.71 76.68 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.556 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.8 -55.57 28.62 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.529 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mp -62.79 -32.11 73.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.413 -179.872 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 17.3 mt -61.33 -63.0 1.43 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.547 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -58.3 -44.53 88.6 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.56 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.1 tt0 -55.35 -31.85 62.07 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.884 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.8 tp-100 -86.87 -34.65 19.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.019 179.66 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 41.5 t -69.1 -33.23 57.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.662 -0.699 . . . . 0.0 110.136 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -32.85 73.09 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.416 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.31 -38.56 90.56 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.459 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 mm? . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.319 179.986 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.461 0.11 0 CA-C-O 121.065 0.46 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.25 -46.37 13.78 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.41 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -64.96 -34.22 77.9 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -76.36 -44.55 35.94 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.387 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -62.11 -34.15 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -68.7 -37.63 79.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.371 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.417 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 9.5 mt -62.95 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.45 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.6 mt -66.97 -56.75 12.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.265 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 49.7 m -60.53 -30.9 70.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.731 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -61.4 -58.12 9.48 Favored 'General case' 0 C--O 1.232 0.162 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.507 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -61.41 -31.6 71.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.551 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -64.6 -34.81 79.13 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.324 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.7 mt -67.0 -43.16 83.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.257 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -63.74 -33.43 75.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.297 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -62.76 -40.3 96.84 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.387 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.9 mtmt -62.64 -39.03 92.55 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.4 179.8 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 tpt180 -66.22 -32.79 74.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.432 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.6 ttt-85 -61.78 -44.17 97.4 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.439 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -70.84 -42.36 70.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.385 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 24.1 mt-30 -64.34 -35.24 80.23 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.36 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -62.56 -42.22 99.4 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 mttt -62.68 -33.59 75.38 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.372 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.6 m-70 . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.393 -179.968 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 18.1 mtpp . . . . . 0 C--O 1.23 0.074 0 CA-C-O 121.022 0.439 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 32.2 m-80 -62.34 -33.69 75.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.455 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.24 -40.38 74.49 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.472 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.2 m -63.0 -36.51 83.79 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.417 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 86.8 m-70 -68.31 -32.88 73.33 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.535 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -63.54 -44.25 94.75 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.452 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -62.25 -46.75 87.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.399 179.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -61.79 -39.78 92.9 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.151 179.867 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.8 mm -61.77 -74.02 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.662 -0.699 . . . . 0.0 109.96 179.748 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -46.68 -29.23 1.78 Allowed 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.129 -0.941 . . . . 0.0 111.652 -178.178 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.98 -36.9 64.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.251 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -69.55 -49.97 49.22 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.435 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 29.2 mttt -61.37 -36.54 80.52 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.532 -179.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -62.18 -41.6 98.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.406 -179.858 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -72.75 -50.63 23.33 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.466 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -63.46 -31.87 73.16 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.546 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -66.23 0.57 Allowed 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.523 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.6 pp -60.44 -30.08 69.42 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.789 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 14.7 mt -61.4 -56.61 18.42 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.477 -179.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -58.3 -44.24 88.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.657 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -54.2 -30.72 50.85 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.982 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 mm100 -89.61 -33.59 16.62 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.158 179.792 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 42.3 t -71.01 -33.2 50.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.126 179.91 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 tpt180 -66.35 -38.72 88.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.438 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.81 -67.21 0.8 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.466 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.9 mp . . . . . 0 C--N 1.331 -0.235 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.378 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 121.048 0.451 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.85 -46.41 88.04 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.382 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -64.58 -38.91 92.63 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.487 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -70.95 -34.35 71.37 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.38 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -62.04 -32.82 73.36 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.46 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.6 mtmm -78.65 -38.81 38.7 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.519 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.6 mt -61.62 -43.01 99.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.531 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 15.6 mt -63.9 -55.44 22.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.5 m -60.43 -33.68 72.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.932 -0.577 . . . . 0.0 110.648 -179.666 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -67.5 -35.98 80.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.3 tm-20 -66.82 -39.17 87.59 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.462 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -62.34 -40.24 95.73 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.51 -33.07 74.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.291 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 mt -68.66 -36.54 78.71 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 45.1 mtm180 -61.92 -37.61 85.31 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.3 mttt -77.61 -31.31 52.83 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.465 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -60.95 -57.56 12.14 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 115.967 -0.56 . . . . 0.0 110.558 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -31.5 71.28 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.626 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -62.07 -41.35 98.08 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.271 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.6 tt0 -79.37 -32.95 43.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.36 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 17.2 mt -62.88 -54.25 41.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -32.6 72.23 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.481 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 . . . . . 0 C--N 1.331 -0.209 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.338 179.913 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? . . . . . 0 C--O 1.23 0.079 0 CA-C-O 121.067 0.461 . . . . 0.0 110.381 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -66.79 -31.65 72.42 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -60.96 -46.09 92.1 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.525 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.5 p -63.47 -33.43 75.56 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.364 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.0 m-70 -66.79 -36.76 83.13 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.497 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -70.19 -33.79 72.15 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.529 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.54 -54.01 50.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.651 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -62.2 -41.1 98.05 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.34 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 12.6 mt -62.14 -70.1 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.073 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.49 -37.72 5.54 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.353 -0.839 . . . . 0.0 111.707 -178.112 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -64.51 -39.05 93.05 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.306 0.574 . . . . 0.0 109.844 179.575 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -75.57 -35.41 60.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.115 179.657 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -73.27 -38.4 65.94 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.502 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.4 mtp180 -61.71 -42.14 98.54 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.473 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.33 -32.46 72.59 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.43 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -80.81 -31.66 35.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.516 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.86 -42.24 97.49 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.592 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.1 mt -78.56 -32.55 47.87 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.454 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 15.0 mt -62.53 -56.37 18.59 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.365 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.56 -31.28 70.4 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.794 -179.865 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 34.5 mt-30 -60.08 -36.19 76.84 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.489 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -84.53 -36.53 22.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 38.4 t -62.75 -36.07 73.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.129 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 mmt180 -66.34 -40.23 89.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.419 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.42 -33.7 67.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.394 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.2 mp . . . . . 0 C--N 1.331 -0.217 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.39 -179.946 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 . . . . . 0 N--CA 1.46 0.051 0 CA-C-O 121.146 0.498 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.54 -44.53 96.89 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.486 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -71.85 -32.93 68.01 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.375 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -71.55 -40.78 69.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -32.0 72.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.3 tptt -72.19 -32.73 67.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.51 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -72.15 -39.15 68.95 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.526 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 37.8 mt -64.16 -53.01 48.82 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.286 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.0 p -59.65 -32.17 70.2 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.582 -179.777 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -64.91 -35.56 81.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.265 179.834 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 39.1 tt0 -70.27 -42.72 71.76 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.328 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.4 t0 -62.34 -39.75 94.11 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.334 179.875 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tt -62.79 -37.75 87.94 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.279 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.5 mt -63.05 -33.95 76.53 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.689 -0.687 . . . . 0.0 110.182 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.0 mtt85 -64.77 -37.05 86.3 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.166 179.889 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -62.4 -41.92 99.04 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.304 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.5 tpt180 -62.71 -34.99 78.3 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.282 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -62.88 -53.43 54.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.323 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -67.29 -35.79 80.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.331 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 -61.4 -39.44 90.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.426 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.5 mt -62.75 -51.31 67.65 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.354 179.784 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 42.1 tttm -62.87 -38.78 92.25 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.253 179.904 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.0 m-70 . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.508 179.896 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tttp . . . . . 0 N--CA 1.461 0.116 0 CA-C-O 121.045 0.45 . . . . 0.0 110.434 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.7 m-80 -67.6 -35.26 78.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.462 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -69.49 -37.64 77.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.3 p -69.33 -35.93 76.42 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.445 -179.887 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 50.4 m-70 -62.47 -35.1 78.27 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.384 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -70.41 -36.18 73.88 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.609 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -61.79 -54.45 42.09 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.552 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -61.38 -38.97 88.97 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.198 179.786 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 15.3 mt -62.51 -72.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.888 179.669 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -47.73 -28.48 2.5 Favored 'General case' 0 CA--C 1.534 0.363 0 CA-C-N 115.128 -0.942 . . . . 0.0 111.725 -178.134 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -76.43 -31.64 57.99 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.549 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -74.13 -34.61 63.96 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.352 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.8 mttp -69.61 -47.53 63.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.548 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ptt180 -59.11 -32.09 69.51 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.626 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 55.0 tp60 -77.83 -46.45 21.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.206 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -63.22 -33.42 75.45 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.376 179.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.67 -32.92 73.09 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.401 179.883 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -37.97 68.85 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.486 179.877 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 92.2 mt -63.6 -50.67 68.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.368 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -60.46 -31.45 70.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.679 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -59.6 -47.36 85.89 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.517 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -69.47 -33.57 73.09 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.289 179.728 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 39.0 t -69.68 -34.31 60.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.151 179.897 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.2 ttm180 -67.5 -32.2 72.86 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.468 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.88 32.95 2.71 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.445 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 14.9 mt . . . . . 0 C--N 1.33 -0.249 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.403 179.953 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 121.138 0.494 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.19 -45.16 20.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.461 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -62.42 -33.37 74.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.351 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -78.01 -32.02 50.86 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.45 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -60.2 -35.17 74.79 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.587 -179.865 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -81.83 -29.65 32.51 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.649 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.0 mt -75.73 -43.93 44.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.391 179.904 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.1 mt -62.48 -49.96 81.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.346 179.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.3 t -57.52 -37.9 73.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.85 -179.541 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -65.62 -43.18 90.35 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.257 179.79 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -61.79 -39.7 92.65 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.24 179.865 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 27.6 t70 -60.97 -33.84 73.83 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.338 179.897 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 8.9 tt -62.67 -45.16 94.09 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.751 -0.659 . . . . 0.0 110.011 179.804 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.1 mt -72.92 -33.9 66.25 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.679 -0.692 . . . . 0.0 110.196 179.688 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -64.25 -44.22 92.46 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.242 179.886 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.9 tmmm? -62.27 -34.36 76.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.389 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 54.5 ttt180 -70.37 -33.52 71.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.392 179.695 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 ttp85 -65.47 -55.52 17.48 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.369 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -61.56 -31.81 71.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.569 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.6 tt0 -66.73 -40.71 88.47 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.8 mt -65.16 -39.04 92.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.42 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.7 tmtt? -69.4 -38.86 78.15 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.806 -0.633 . . . . 0.0 110.429 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 34.3 m-70 . . . . . 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.386 -179.958 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.151 0 CA-C-O 121.006 0.431 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -62.85 -35.23 79.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.434 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -63.19 -43.7 97.43 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.481 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 52.2 p -64.78 -33.02 75.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 40.7 m-70 -64.54 -36.47 84.33 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.364 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.3 mt-30 -69.79 -40.88 75.73 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.5 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -62.57 -41.86 99.2 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.521 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.2 -39.59 90.78 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 21.4 mt -61.66 -75.03 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.782 -0.645 . . . . 0.0 109.978 179.678 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.91 -29.69 1.48 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 115.229 -0.896 . . . . 0.0 111.704 -178.381 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.83 -39.9 66.2 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.125 179.669 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.2 mt -65.93 -41.12 91.75 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.236 179.774 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -61.75 -33.39 73.98 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 -63.63 -55.14 25.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.527 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.73 -43.65 98.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.403 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 -61.88 -34.49 76.11 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.22 -32.66 73.86 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.423 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -69.94 -40.23 75.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.235 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -62.49 -54.33 41.56 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.343 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -58.55 -43.99 89.51 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.622 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.2 tp-100 -54.36 -40.01 67.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.862 -179.824 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 40.7 mm-40 -75.92 -33.66 59.89 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.12 179.463 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.3 t -71.59 -32.79 46.95 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.685 -0.688 . . . . 0.0 110.211 179.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.71 -36.6 76.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.368 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.3 -35.52 79.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.377 -179.898 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mm? . . . . . 0 C--N 1.33 -0.242 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.297 -179.984 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 . . . . . 0 C--O 1.23 0.052 0 CA-C-O 121.115 0.484 . . . . 0.0 110.481 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.59 -55.09 12.76 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.464 -179.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -61.3 -31.54 71.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.704 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -61.16 -57.3 13.05 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.621 -179.854 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -61.05 -30.56 70.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.707 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -32.37 53.7 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.488 -179.897 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.414 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 20.6 mt -73.72 -42.51 61.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.544 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.1 mt -63.3 -51.1 75.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 41.8 t -58.08 -44.48 87.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.754 -179.443 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -67.68 -46.75 71.41 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.247 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 -62.49 -32.65 73.59 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.36 179.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -61.71 -40.14 93.98 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.389 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 tt -62.62 -50.96 69.16 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.185 179.784 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -63.58 -32.63 74.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.274 179.748 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.5 mtp180 -61.72 -35.13 77.17 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.37 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -68.61 -43.67 75.91 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.388 179.744 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -44.02 82.71 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.218 179.828 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.64 -35.55 76.47 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.501 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -61.5 -45.77 92.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.595 -179.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -61.16 -43.7 98.47 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.499 -179.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 48.1 mt -66.94 -32.43 73.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.551 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.4 ttmt -80.54 -32.62 36.7 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.471 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.7 m-70 . . . . . 0 C--N 1.329 -0.285 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.548 -179.879 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt . . . . . 0 C--O 1.232 0.142 0 CA-C-O 121.031 0.443 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 13.4 m-80 -72.29 -35.9 68.81 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -62.26 -37.06 84.02 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.3 m -73.32 -30.29 63.26 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.51 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.414 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 21.0 m-70 -59.6 -47.68 84.64 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.626 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -65.67 -48.74 71.08 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.509 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 -61.68 -44.58 96.68 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.43 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -60.97 -39.26 88.88 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.368 179.845 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 19.0 mt -62.28 -75.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.037 179.708 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.82 -32.58 2.65 Favored 'General case' 0 CA--C 1.534 0.344 0 CA-C-N 115.194 -0.912 . . . . 0.0 111.784 -178.326 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.1 t70 -70.26 -37.74 74.95 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.251 179.762 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 12.0 mt -62.13 -60.22 3.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.413 179.851 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -57.3 -31.24 65.46 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.918 -179.839 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 4.0 mmm180 -63.71 -64.91 0.77 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.686 -179.754 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -27.27 66.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.07 -179.688 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -64.85 -32.79 74.65 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.032 0.444 . . . . 0.0 110.344 179.877 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.21 -47.19 37.0 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.126 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mp -69.36 -33.94 73.83 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.316 179.777 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 15.1 mt -62.62 -46.44 88.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.293 179.822 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.67 -44.46 85.74 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.566 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -56.58 -36.65 69.6 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.683 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -81.4 -36.34 29.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.189 179.66 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 49.1 t -69.14 -31.88 51.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.244 179.81 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.2 tpt180 -60.71 -33.73 73.31 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.73 -179.898 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.99 -70.3 0.74 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.655 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 60.8 mt . . . . . 0 C--N 1.331 -0.219 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.451 -179.883 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 121.144 0.497 . . . . 0.0 110.37 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.47 -40.7 76.96 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.371 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -74.08 -33.68 63.74 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.482 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -64.53 -50.48 67.17 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 30.5 tt0 -62.31 -32.82 73.62 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.2 tttm -67.8 -37.68 82.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.393 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 mt -65.05 -39.29 93.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.432 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.438 HG22 HD11 ' A' ' 14' ' ' ILE . 67.1 mt -67.98 -55.72 15.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.207 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.331 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.6 p -59.68 -33.25 71.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.628 -179.761 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.66 -47.69 52.6 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -66.56 -36.33 82.41 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.347 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -60.33 -31.71 70.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.671 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 tt -73.77 -37.09 65.11 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.439 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.2 mt -67.37 -47.56 70.03 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.396 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.6 ptm180 -60.94 -31.64 71.18 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.666 -179.884 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 28.6 tttm -64.92 -41.48 95.51 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.456 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.3 ttt85 -65.96 -32.69 74.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.452 179.892 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 11.8 ttt-85 -62.13 -41.16 97.99 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.59 -35.79 77.83 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.395 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -74.44 -35.18 63.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.404 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.7 mt -63.79 -37.31 86.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.435 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -68.6 -41.24 79.87 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.3 m-70 . . . . . 0 C--N 1.331 -0.227 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.436 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt . . . . . 0 N--CA 1.461 0.078 0 CA-C-O 121.051 0.453 . . . . 0.0 110.447 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 48.9 m-20 -61.35 -39.54 90.99 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.537 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -65.84 -53.11 44.24 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 72.2 p -66.2 -31.15 71.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.624 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -60.51 -38.04 83.08 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.56 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -72.22 -36.92 69.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.439 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -64.81 -51.12 63.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.446 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -60.45 -40.59 91.72 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.42 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 19.6 mt -62.21 -74.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.69 -0.686 . . . . 0.0 109.971 179.689 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.86 -29.68 1.45 Allowed 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.174 -0.921 . . . . 0.0 111.857 -178.256 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.2 t70 -73.96 -37.92 64.35 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.267 179.93 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.5 mt -66.6 -40.54 88.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.381 179.866 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -61.8 -36.53 81.37 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.452 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 44.1 ttt180 -62.0 -53.07 60.74 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.529 -179.858 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -63.89 -51.56 63.98 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.51 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.04 -30.97 70.63 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.619 -179.877 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -45.82 92.0 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.742 -179.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mp -73.11 -31.52 64.37 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.673 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 94.1 mt -67.06 -58.5 4.79 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.593 -179.836 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.45 -33.36 69.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.933 -179.74 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -61.4 -32.64 72.58 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.452 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -94.34 -40.32 10.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 40.5 t -62.25 -33.02 56.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.201 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.268 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 43.7 ttt85 -60.78 -32.05 71.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.52 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.24 -32.86 74.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.462 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.334 179.897 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 . . . . . 0 C--O 1.233 0.191 0 CA-C-O 121.033 0.444 . . . . 0.0 110.366 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.18 -34.45 49.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.46 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -74.94 -32.72 61.82 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.327 -179.944 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 23.5 tt0 -70.11 -46.28 65.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.536 -179.917 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 15.6 pt20 -60.88 -31.21 70.69 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.699 -179.943 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.4 tptt -77.19 -33.69 56.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.534 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.9 mt -72.87 -42.32 63.8 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.556 -179.921 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 13.8 mt -64.16 -54.76 27.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.382 -179.898 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -59.31 -35.51 73.93 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.726 -179.598 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -68.02 -43.36 78.97 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.345 179.919 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -66.76 -35.9 81.18 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.346 179.844 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -66.19 -35.77 81.33 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.241 179.933 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -61.82 -44.51 96.71 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.357 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.75 -36.96 82.53 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.362 179.934 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 87.6 mtt180 -62.3 -33.22 74.25 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.363 179.886 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -64.99 -45.86 83.88 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.255 179.856 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.1 ttt85 -62.19 -36.24 81.3 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.714 -0.675 . . . . 0.0 110.298 179.9 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.4 ' NH2' ' ND2' ' B' ' 24' ' ' ASN . 5.1 ttm105 -63.82 -34.17 77.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.226 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.58 -35.95 82.34 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.168 179.89 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -78.38 -32.6 48.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.371 179.782 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.1 mt -62.13 -55.69 26.26 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.449 179.897 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.407 ' HE3' ' CD2' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -60.65 -29.58 69.35 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.691 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.407 ' CD2' ' HE3' ' A' ' 28' ' ' LYS . 3.1 m-70 . . . . . 0 C--N 1.333 -0.141 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.426 179.891 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 46.2 mttm . . . . . 0 N--CA 1.462 0.141 0 CA-C-O 121.129 0.49 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 39.0 m-80 -71.7 -30.33 65.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.657 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -60.44 -54.62 43.43 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.617 -179.86 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.3 t -60.66 -32.7 71.88 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.639 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 28.7 m-70 -64.72 -52.83 55.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.504 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -62.14 -34.43 76.36 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.591 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -60.55 -54.38 46.17 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.599 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -61.59 -40.12 93.65 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.246 179.825 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.8 mt -62.19 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.012 179.755 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.02 -30.21 1.0 Allowed 'General case' 0 CA--C 1.535 0.379 0 CA-C-N 115.207 -0.906 . . . . 0.0 111.832 -178.275 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -74.47 -40.38 61.91 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.991 -0.55 . . . . 0.0 110.159 179.691 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 29.3 mt -65.45 -46.28 80.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.151 179.681 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.6 tptp -58.01 -36.13 72.24 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.73 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.45 -34.27 76.86 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.165 179.822 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.2 mm100 -70.63 -56.53 6.26 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.692 -0.686 . . . . 0.0 110.557 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . 0.4 ' ND2' ' NH2' ' A' ' 24' ' ' ARG . 36.1 m-20 -61.4 -32.46 72.4 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.496 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -54.05 48.69 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.558 -179.951 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.07 -32.96 71.3 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.494 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.4 mt -67.15 -47.75 70.11 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.396 179.936 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -66.98 -45.93 76.15 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.399 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 38.3 tt0 -59.51 -22.33 61.48 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.745 -0.662 . . . . 0.0 111.156 -179.913 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -99.43 -46.27 5.55 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-O 120.978 0.418 . . . . 0.0 110.991 -179.659 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 2.8 p -54.67 -33.5 27.6 Favored 'Isoleucine or valine' 0 CA--C 1.538 0.494 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.426 -179.217 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 25.4 ptt180 -61.29 -31.56 71.39 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.567 -179.899 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.89 -36.35 72.71 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.398 179.941 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 . . . . . 0 N--CA 1.463 0.175 0 CA-C-O 120.977 0.417 . . . . 0.0 110.538 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.07 -50.0 57.81 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -69.89 -32.9 71.48 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.441 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 tt0 -72.73 -39.3 67.02 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.88 -32.29 72.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.486 -179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -78.08 -33.07 50.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 28.1 mt -73.63 -46.51 46.42 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.517 -179.884 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 35.4 mt -62.75 -51.11 76.12 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.367 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.1 m -58.73 -36.72 74.76 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.748 -179.713 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.1 -45.56 66.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.294 179.89 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 tt0 -62.4 -34.94 77.73 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.316 179.932 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -62.39 -36.66 82.99 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.349 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 mt -62.68 -49.91 73.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.212 179.864 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.5 mt -64.45 -33.03 74.93 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.325 179.851 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 53.9 mtp180 -61.98 -42.32 99.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.38 179.938 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.36 -37.03 84.11 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.38 179.902 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.3 tpt180 -69.63 -33.01 72.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.375 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 33.0 ttt180 -67.13 -46.89 72.74 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.44 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -62.06 -42.12 98.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.4 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -64.43 -44.16 92.05 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.344 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 35.0 mt -63.05 -36.57 84.01 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.44 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.9 ttpt -63.81 -38.28 90.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.396 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 80.3 m-70 . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.419 179.943 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 84.4 mttt . . . . . 0 C--O 1.231 0.084 0 CA-C-O 121.046 0.451 . . . . 0.0 110.478 . . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.6 m-20 -61.26 -41.58 97.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.449 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.18 -48.69 78.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.288 179.929 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.4 m -63.19 -32.32 73.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.373 179.796 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 20.9 m-70 -61.59 -48.2 82.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.392 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 -59.36 -31.54 69.3 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.762 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -71.63 -40.9 69.44 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.462 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.51 -45.89 92.31 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.505 -179.886 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -58.91 -73.75 0.06 OUTLIER 'Isoleucine or valine' 0 CA--C 1.532 0.25 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.242 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.83 -29.39 1.34 Allowed 'General case' 0 CA--C 1.533 0.289 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.887 -178.44 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -78.59 -36.95 43.58 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.282 179.809 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -66.02 -44.1 85.69 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.967 -0.561 . . . . 0.0 110.347 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 32.7 mttm -62.3 -48.97 77.54 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.534 -179.807 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 ttp180 -62.25 -34.62 76.88 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.516 -179.83 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 62.3 tp60 -75.84 -51.46 12.5 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.475 -179.936 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -62.32 -34.59 76.92 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.5 -179.895 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.86 -44.9 68.88 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.498 -179.922 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.5 tt -68.93 -33.18 73.32 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.508 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 24.7 mt -62.06 -53.04 61.14 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.529 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -57.19 -44.14 83.33 Favored 'General case' 0 N--CA 1.464 0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.714 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tp-100 -54.92 -31.75 60.48 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.8 179.96 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -84.3 -33.84 23.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.126 179.6 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 42.6 t -63.7 -35.25 72.25 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.13 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.09 -33.1 75.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.426 179.903 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.65 -56.26 5.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.408 179.91 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 pt20 . . . . . 0 CA--C 1.528 0.104 0 CA-C-O 121.05 0.452 . . . . 0.0 110.564 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.89 -41.76 28.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.987 -0.552 . . . . 0.0 110.491 179.927 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -64.74 -32.67 74.46 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.488 -179.913 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -72.05 -35.34 69.29 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.511 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -65.11 -41.5 94.84 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.466 -179.925 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 ttmm -73.92 -32.78 63.69 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.39 -179.865 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.4 mt -62.7 -46.17 89.37 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.417 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 14.8 mt -61.99 -52.9 54.97 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.448 -179.773 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m -56.95 -30.65 64.24 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.944 -179.537 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -69.76 -57.46 5.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.331 179.909 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -61.27 -32.24 72.06 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.437 179.932 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -61.2 -35.19 76.51 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.578 -179.902 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 13.4 mt -73.61 -29.08 62.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.811 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.2 mt -81.77 -45.22 15.92 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.992 -179.675 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.7 ptt180 -59.3 -31.94 69.59 Favored 'General case' 0 C--O 1.233 0.212 0 CA-C-O 121.09 0.471 . . . . 0.0 110.625 -179.582 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.6 tmtp? -76.38 -34.74 58.87 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.417 0.627 . . . . 0.0 109.542 179.222 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.3 -54.6 43.83 Favored 'General case' 0 C--N 1.334 -0.106 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.348 179.694 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.443 ' CZ ' ' HB3' ' A' ' 24' ' ' ARG . 5.9 ptp180 -60.11 -27.15 66.79 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.592 179.847 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -59.79 -34.88 73.61 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 121.367 0.603 . . . . 0.0 109.587 178.927 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.1 tt0 -85.84 -35.64 20.51 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.438 -0.801 . . . . 0.0 109.909 179.106 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 61.7 mt -60.91 -40.8 94.52 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.016 179.473 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.0 mmtp -74.12 -32.19 63.08 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.488 -0.778 . . . . 0.0 110.267 179.934 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.9 m-70 . . . . . 0 C--N 1.331 -0.207 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.896 179.868 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.9 mttp . . . . . 0 C--O 1.23 0.068 0 CA-C-O 121.015 0.436 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -74.06 -36.56 64.36 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.365 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.72 -49.46 74.98 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.335 179.929 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.4 t -61.68 -32.83 73.04 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.487 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 10.3 m-70 -61.43 -38.1 85.91 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.527 179.86 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -71.5 -44.63 64.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.242 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -62.39 -40.62 97.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.4 179.824 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -61.88 -40.81 96.68 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.255 179.674 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 6.0 mm -59.05 -70.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.084 179.725 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.38 -31.39 1.63 Allowed 'General case' 0 CA--C 1.533 0.322 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.728 -178.22 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.6 t0 -71.44 -41.33 69.61 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.296 0.569 . . . . 0.0 109.946 179.576 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . 0.409 ' O ' ' NH2' ' A' ' 24' ' ' ARG . 52.5 mt -70.64 -70.2 0.32 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.478 -0.783 . . . . 0.0 110.103 179.506 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 19.5 mttt -43.52 -29.78 0.5 Allowed 'General case' 0 N--CA 1.473 0.69 0 CA-C-N 115.778 -0.646 . . . . 0.0 112.281 -179.746 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 64.6 ttp85 -86.25 -35.29 20.07 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.983 0.421 . . . . 0.0 110.783 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 72.4 tp60 -71.2 -35.2 71.47 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.834 -179.712 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 20.1 m-20 -78.89 -32.68 45.94 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 121.109 0.481 . . . . 0.0 110.285 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.06 -32.88 73.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 179.862 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 mt -82.76 -35.05 26.91 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.337 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 82.7 mt -71.41 -52.99 15.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -57.61 -44.24 85.33 Favored 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 115.894 -0.593 . . . . 0.0 110.699 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 30.0 tt0 -56.84 -32.8 66.13 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.664 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -84.88 -34.72 22.53 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.014 179.698 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.8 t -70.52 -32.9 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.14 179.68 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.3 mmt85 -63.34 -40.44 97.31 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.385 179.889 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.42 -34.48 76.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.408 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.3 mp . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.455 -179.981 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.081 0.467 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.54 -42.1 68.33 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.513 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -75.83 -35.0 60.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.428 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -63.6 -53.23 54.85 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.369 -179.951 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.0 tt0 -61.48 -32.09 72.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.524 -179.956 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.3 tttp -71.62 -43.09 66.8 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.494 -179.859 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.0 mt -61.27 -32.69 72.52 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.527 -179.847 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.0 mt -75.36 -56.59 8.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.337 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.6 m -59.97 -35.32 74.74 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.694 -179.734 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -64.97 -40.03 94.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.346 179.885 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -62.43 -47.73 82.81 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.406 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -60.95 -33.12 72.69 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.388 179.908 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 9.7 tp -60.51 -33.84 73.22 Favored 'General case' 0 C--N 1.332 -0.176 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.276 179.771 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -78.06 -27.11 48.59 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.597 179.634 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -60.15 -53.84 53.01 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 121.166 0.508 . . . . 0.0 110.51 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tptp -70.32 -34.34 72.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.3 ttt85 -63.29 -44.93 93.63 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.53 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.4 ttp85 -62.15 -33.28 74.19 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.436 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -66.54 -43.47 85.04 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -66.12 -33.32 75.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.426 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 37.3 mt -62.5 -36.39 82.39 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.48 -32.83 70.52 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.43 -179.92 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.425 179.966 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.8 ttpt . . . . . 0 C--O 1.231 0.103 0 CA-C-O 121.084 0.469 . . . . 0.0 110.546 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.8 m-20 -69.83 -33.69 72.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.391 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -63.01 -52.73 61.8 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.394 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.5 t -61.7 -33.09 73.4 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.582 179.928 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 17.5 m-70 -62.45 -43.1 99.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.504 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -67.7 -32.69 73.51 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.657 -0.701 . . . . 0.0 110.472 -179.932 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 tt0 -61.65 -54.35 44.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.424 -179.893 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -61.92 -39.53 92.36 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.086 179.785 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.4 mm -62.03 -73.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.719 . . . . 0.0 109.949 179.673 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.52 -29.85 1.28 Allowed 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.167 -0.924 . . . . 0.0 111.767 -178.244 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -74.15 -39.14 63.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.287 179.818 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.2 mt -67.19 -44.98 78.26 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.46 179.907 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 26.1 mttp -61.52 -34.42 75.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.577 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 33.3 ttt85 -62.87 -42.91 99.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.438 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 13.5 mm100 -69.35 -45.89 68.33 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.475 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -67.85 -32.3 72.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.521 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -42.84 99.35 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.46 -179.81 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 16.5 tp -70.22 -41.69 73.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.412 -179.933 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 20.1 mt -65.63 -54.24 30.43 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.429 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -58.56 -44.48 89.74 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.672 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.6 mm-40 -54.19 -32.13 54.82 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.88 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -85.03 -33.52 22.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.041 179.494 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 41.3 t -71.06 -33.29 50.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.189 179.819 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -42.71 99.33 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.518 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.84 -59.22 5.16 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.467 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.341 179.95 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.3 tm0? . . . . . 0 C--O 1.231 0.097 0 CA-C-O 121.106 0.479 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.53 -37.18 57.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.425 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 25.8 tt0 -67.07 -34.23 77.21 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.42 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -74.58 -44.56 50.22 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.8 tt0 -61.41 -32.49 72.44 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.46 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -72.0 -36.41 69.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.477 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.5 mt -67.81 -45.37 74.94 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.476 -179.869 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.455 HD11 HG22 ' A' ' 14' ' ' ILE . 72.5 mt -65.15 -52.56 51.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.292 -179.897 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.8 p -59.17 -31.33 68.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.79 -179.567 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -80.43 -34.63 35.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.415 179.933 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -76.61 -37.65 56.06 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.374 -179.919 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -67.78 -42.64 81.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.451 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 tp -62.63 -32.95 74.08 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.439 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.1 mt -68.56 -34.26 75.53 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.458 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 43.1 mtm180 -62.92 -48.41 79.05 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.441 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -63.83 -37.0 85.77 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 24.3 tpt180 -68.35 -35.91 78.45 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.421 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 15.9 ttp85 -62.23 -33.95 75.55 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.47 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -74.23 -49.79 21.81 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.462 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -65.52 -36.57 84.22 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.456 -179.91 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 14.1 mt -62.6 -39.86 95.1 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.492 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -69.88 -33.03 71.68 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.389 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 32.2 m-70 . . . . . 0 C--N 1.33 -0.263 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.556 179.971 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . 0.403 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 7.9 tppt? . . . . . 0 C--O 1.232 0.164 0 CA-C-O 121.079 0.466 . . . . 0.0 110.413 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 -69.36 -34.13 74.12 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.444 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -63.56 -33.42 75.56 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.541 179.912 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.4 m -73.05 -33.02 65.44 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.348 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' B' ' 9' ' ' LYS . 89.4 m-70 -72.36 -33.27 67.15 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.41 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -66.57 -44.37 82.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.55 -179.929 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -62.17 -52.66 62.93 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.384 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.84 -40.02 93.85 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.325 179.801 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 14.5 mt -61.53 -71.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.71 -0.677 . . . . 0.0 109.99 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -44.64 -30.51 0.93 Allowed 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.136 -0.938 . . . . 0.0 111.751 -178.299 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -73.59 -42.74 61.17 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.982 179.581 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -68.98 -42.94 75.88 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.187 179.688 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.2 tptt -62.2 -34.19 75.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.9 tpt180 -61.92 -56.19 21.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.463 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -63.0 -48.51 78.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.432 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.81 -33.29 73.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.566 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.12 -32.56 72.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.601 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.12 -33.47 38.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.313 -179.946 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 2.3 mp -70.75 -52.58 19.88 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.608 -179.875 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -59.5 -41.29 89.53 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.334 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -57.53 -31.65 66.29 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.442 -0.799 . . . . 0.0 110.721 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -90.1 -38.04 13.82 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.229 179.831 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 47.2 t -66.46 -38.11 81.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.183 179.882 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.6 mtp180 -65.87 -33.2 75.29 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.453 -179.918 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.66 -36.37 73.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.39 179.915 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 29.5 mt . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.378 -180.0 . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 . . . . . 0 N--CA 1.461 0.08 0 CA-C-O 121.128 0.489 . . . . 0.0 110.57 . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.96 -43.96 64.36 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.729 -0.668 . . . . 0.0 110.468 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -66.87 -39.73 87.62 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -65.64 -34.38 78.07 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.467 179.984 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 36.3 tt0 -64.21 -33.23 75.32 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.479 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mmtm -78.74 -37.03 42.3 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.541 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 21.5 mt -62.99 -52.37 63.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.389 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.449 HD11 HG22 ' A' ' 14' ' ' ILE . 75.9 mt -62.66 -47.12 94.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.438 -179.905 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 74.2 m -57.96 -54.65 44.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.909 -179.45 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.9 mt-10 -62.4 -40.5 96.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.303 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -65.91 -31.71 72.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.481 179.93 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -61.77 -43.11 99.49 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.442 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 7.5 mp -62.01 -54.35 42.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.324 179.89 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -61.74 -31.84 72.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.34 179.865 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -61.58 -43.85 98.1 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.339 179.866 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.0 ttpt -62.07 -32.72 73.28 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.323 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.3 mmm-85 -68.91 -37.91 79.23 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.362 179.888 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 28.4 ttp180 -80.12 -32.32 39.07 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.504 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -60.81 -43.97 97.48 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.562 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.58 -36.66 70.95 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 31.6 mt -69.56 -42.78 74.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.98 -35.81 79.61 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.438 -179.975 . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.7 tptm . . . . . 0 N--CA 1.463 0.191 0 CA-C-O 121.007 0.432 . . . . 0.0 110.752 . . . . . . . . . 0 0 . 1 . 026 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -70.65 -34.03 71.61 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.535 -179.83 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -68.59 -49.65 57.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.472 179.927 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 6.0 t -61.11 -33.35 73.24 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.499 -179.947 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.407 ' CE1' HG12 ' A' ' 14' ' ' ILE . 13.1 m-70 -61.45 -42.42 98.73 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.693 -179.89 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -65.06 -58.14 6.84 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.86 -179.538 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 pt20 -58.23 -40.09 80.81 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.058 -179.51 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -58.15 -42.17 85.34 Favored 'General case' 0 N--CA 1.463 0.216 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.636 -179.762 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 21.4 mt -60.92 -76.42 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.324 179.859 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -46.2 -29.42 1.57 Allowed 'General case' 0 CA--C 1.532 0.284 0 CA-C-N 115.284 -0.871 . . . . 0.0 111.842 -178.224 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -75.68 -37.02 59.9 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.28 179.938 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 14.0 mt -61.74 -41.28 97.46 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.47 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -66.82 -50.74 61.63 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.59 -179.911 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.0 mmm180 -62.4 -41.09 98.41 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.573 -179.904 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -68.63 -51.2 44.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.528 -179.914 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -62.7 -39.35 93.74 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.435 -179.845 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -50.5 73.45 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.702 -179.93 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -74.86 -29.7 61.11 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.679 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 12.5 mt -60.06 -57.07 14.4 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.654 -179.823 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -59.8 -40.92 89.98 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-O 121.298 0.57 . . . . 0.0 110.159 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.0 mt-30 -57.71 -32.24 67.19 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.393 -0.821 . . . . 0.0 110.619 180.0 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 17.3 tp60 -88.61 -39.69 13.89 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.111 179.631 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.6 t -64.73 -33.13 61.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.162 179.887 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.62 -43.34 23.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.327 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.99 -52.01 65.74 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.369 -179.967 . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 121.107 0.479 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.87 -40.94 65.22 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.479 179.893 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -70.51 -33.16 70.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -62.31 -53.61 52.61 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.371 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 12.2 pt20 -61.42 -30.76 70.77 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.479 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -72.94 -43.86 61.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.068 -0.514 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.9 mt -60.65 -36.8 79.58 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.537 -179.856 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 29.0 mt -72.04 -56.09 11.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.362 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.7 m -60.34 -40.44 90.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.784 -179.719 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -61.53 -32.22 72.27 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.521 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.64 -42.24 67.84 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.412 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -62.83 -39.5 94.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.414 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.8 tp -62.67 -35.83 80.92 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.407 -179.831 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.7 mt -71.24 -34.88 71.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.548 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 48.1 mtm180 -61.54 -45.0 96.02 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -69.78 -33.15 72.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.357 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 ttt85 -72.46 -37.86 68.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 52.2 ttt-85 -61.79 -34.96 76.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.389 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -74.4 -46.09 42.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.423 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -63.56 -38.55 91.57 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.455 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.3 mt -62.29 -39.82 94.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.377 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 48.3 tttt -70.16 -41.4 73.87 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.379 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 m-70 . . . . . 0 C--N 1.33 -0.245 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.439 -179.964 . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 mttt . . . . . 0 C--O 1.232 0.142 0 CA-C-O 121.074 0.464 . . . . 0.0 110.66 . . . . . . . . . 0 0 . 1 . 027 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 41.8 m-20 -61.87 -33.66 74.61 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.672 -179.886 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -62.09 -53.45 55.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.495 -179.91 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 61.3 p -61.65 -31.72 71.85 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.522 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 12.4 m-70 -61.81 -49.27 77.01 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.546 -179.922 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.4 tt0 -58.85 -32.97 69.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.788 -179.732 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -61.69 -52.81 62.77 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.546 -179.921 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.08 -42.88 99.66 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.494 -179.873 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.3 mp -61.91 -68.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.159 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -45.6 -43.07 11.93 Favored 'General case' 0 CA--C 1.533 0.296 0 CA-C-N 115.506 -0.77 . . . . 0.0 111.875 -178.414 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.82 -32.54 72.86 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.405 179.89 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -79.39 -35.14 41.16 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.114 179.771 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 40.3 mmtt -73.51 -46.33 48.5 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.734 -0.666 . . . . 0.0 110.402 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.5 -33.49 74.98 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.376 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.13 -53.59 8.08 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.336 179.784 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -63.03 -32.58 73.98 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.446 179.823 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.94 -48.81 78.72 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.463 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mp -61.42 -39.84 92.25 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.416 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 22.7 mt -68.11 -53.21 27.02 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.457 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -58.26 -44.65 88.46 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.665 -179.958 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 tp60 -54.89 -31.6 60.05 Favored 'General case' 0 N--CA 1.465 0.307 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.865 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.41 -34.13 23.58 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.055 179.598 . . . . . . . . 2 2 . 1 . 027 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.6 t -64.5 -33.06 60.45 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.205 179.763 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 31.4 mmm-85 -69.01 -40.97 78.36 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.511 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -41.19 98.14 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.337 -179.999 . . . . . . . . 0 0 . 1 . 028 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 . . . . . 0 C--O 1.232 0.145 0 CA-C-O 121.078 0.466 . . . . 0.0 110.474 . . . . . . . . . 0 0 . 1 . 028 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.45 -45.29 31.96 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -67.57 -39.53 84.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.406 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -62.18 -40.12 94.96 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.457 179.917 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 45.2 tt0 -62.14 -32.62 73.24 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.461 -179.937 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 tmtt? -76.57 -34.99 58.45 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.374 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 40.5 mt -65.25 -40.09 93.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.45 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.0 mt -65.96 -54.68 24.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.355 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 p -59.82 -31.63 69.89 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.672 -179.727 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -62.96 -57.41 10.85 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.384 -179.962 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -61.28 -31.13 70.95 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.576 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.5 t0 -62.22 -42.24 99.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.37 179.916 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tt -63.36 -36.74 84.71 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.351 179.891 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -64.56 -35.59 81.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.324 179.861 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.8 mtm180 -62.84 -38.51 91.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.393 179.913 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -42.77 99.64 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.456 179.908 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -68.6 -32.75 72.87 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.373 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 30.0 ttt180 -61.34 -59.72 4.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.489 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.401 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.0 mt-10 -62.82 -40.17 96.58 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.468 -179.922 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 -62.58 -37.64 86.99 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.467 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 8.8 mt -62.36 -46.54 88.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.417 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 25.9 ttpt -66.95 -34.3 77.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.461 179.906 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.401 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 24.2 m-70 . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.334 -179.923 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 11.3 mptt . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.069 0.462 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 028 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -75.11 -32.73 61.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.419 -179.91 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -62.31 -37.07 84.16 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.383 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 43.5 p -73.84 -33.01 63.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.414 179.912 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m-70 -62.9 -50.16 71.96 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -62.01 -31.94 72.37 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.617 -179.85 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -51.42 63.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 22.5 t70 -60.92 -40.09 91.86 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.338 179.745 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.444 HD12 HG22 ' B' ' 17' ' ' ILE . 20.9 mt -62.36 -74.75 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.043 179.697 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.76 -29.8 1.42 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.126 -0.943 . . . . 0.0 111.878 -178.365 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -73.42 -38.62 65.49 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.196 179.825 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 27.4 mt -65.42 -40.67 93.65 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.488 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 36.6 mtmt -62.69 -34.15 76.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.519 179.94 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.5 mmt180 -62.74 -51.1 68.47 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.423 -179.921 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -62.36 -50.02 73.25 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.545 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 77.2 m-20 -64.76 -31.4 72.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.811 -0.632 . . . . 0.0 110.658 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.88 -39.29 88.68 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.566 -179.878 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mp -71.59 -48.57 47.36 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.437 179.97 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 2.9 mp -62.93 -47.18 84.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -58.39 -43.99 88.77 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.59 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.2 mt-30 -55.17 -39.58 69.7 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.672 -179.925 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -76.61 -33.83 58.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.071 179.643 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.3 t -71.63 -32.92 47.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.665 -0.698 . . . . 0.0 110.201 179.858 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.54 -42.64 78.14 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.504 179.954 . . . . . . . . 2 2 . 1 . 028 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.67 -52.0 65.02 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.503 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.479 179.994 . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 121.051 0.453 . . . . 0.0 110.411 . . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.71 -41.51 79.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.435 179.927 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -72.33 -40.23 67.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 26.1 tt0 -62.81 -45.38 92.88 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.423 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 44.9 mt-30 -61.9 -41.02 97.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.457 -179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -69.17 -34.82 75.55 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.5 mt -61.69 -32.44 72.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.541 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 45.6 mt -72.4 -46.65 55.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.414 -179.964 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 m -58.29 -48.16 81.35 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.927 -0.579 . . . . 0.0 111.045 -179.196 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -60.65 -32.57 71.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.826 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -67.32 -34.89 78.29 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.332 179.953 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.8 t70 -71.03 -39.58 72.24 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.36 179.914 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.16 -38.79 90.39 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.336 179.925 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.8 mt -73.37 -31.6 64.03 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.353 179.901 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtp85 -60.39 -55.34 34.7 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.487 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -62.2 -31.35 71.86 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.457 179.924 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -50.28 66.85 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.351 179.891 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 64.1 ttt180 -62.08 -38.34 88.47 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.0 mt-10 -60.99 -35.86 77.93 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.943 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tm0? -64.36 -43.05 95.76 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.361 -179.93 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 89.8 mt -62.16 -37.51 85.5 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.376 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.5 -33.04 73.11 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.412 179.975 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.7 m-70 . . . . . 0 C--N 1.331 -0.233 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.288 179.874 . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 4.6 tptt . . . . . 0 C--O 1.232 0.137 0 CA-C-O 121.081 0.467 . . . . 0.0 110.532 . . . . . . . . . 0 0 . 1 . 029 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.9 m-80 -62.57 -39.7 94.51 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.503 -179.982 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -62.02 -44.68 96.21 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.21 -32.71 74.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.728 -0.669 . . . . 0.0 110.367 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 54.8 m-70 -68.47 -52.57 30.95 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.432 -179.958 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -59.3 -30.84 68.62 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.793 179.976 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -67.11 -47.31 71.52 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.462 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -60.68 -47.46 86.14 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.642 -179.87 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -59.61 -72.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.395 -179.904 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -45.36 -29.72 1.13 Allowed 'General case' 0 CA--C 1.534 0.33 0 CA-C-N 115.473 -0.785 . . . . 0.0 111.88 -178.126 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -74.91 -39.86 61.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.053 179.68 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -69.09 -37.71 78.59 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.157 179.747 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 tptm -62.95 -44.28 96.49 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.48 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.5 mtt180 -62.4 -35.52 79.48 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.456 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -78.33 -41.37 33.8 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -65.39 -33.23 75.47 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.56 179.946 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.4 -39.63 24.67 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.446 179.977 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.0 tp -71.91 -36.15 69.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.8 mt -65.87 -57.44 7.89 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.432 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -58.12 -44.53 87.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.71 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -55.52 -32.04 62.58 Favored 'General case' 0 N--CA 1.465 0.309 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.755 -179.949 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -86.24 -39.06 16.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.149 179.669 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.3 t -61.89 -32.68 54.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.198 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.292 179.81 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 tpt85 -73.54 -30.91 63.37 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.717 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.01 31.15 3.11 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.795 -179.916 . . . . . . . . 1 1 . 1 . 029 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.332 -0.167 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.213 179.839 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.1 tt0 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 121.069 0.461 . . . . 0.0 110.455 . . . . . . . . . 0 0 . 1 . 030 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.22 -36.46 24.6 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.462 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.1 tt0 -68.42 -51.28 45.53 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.48 -179.993 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -62.11 -32.27 72.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.427 -179.981 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -61.3 -38.52 87.13 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.512 179.927 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.9 mttm -83.33 -32.9 26.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.407 179.938 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 16.9 mt -65.84 -47.25 75.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.453 179.998 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 33.8 mt -65.27 -48.91 81.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.301 -179.997 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.9 m -59.52 -41.53 90.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.702 -179.622 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -74.24 -41.03 61.97 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -66.59 -37.83 85.73 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -62.56 -37.07 84.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 34.4 mt -61.84 -51.73 67.03 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.323 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.4 mt -68.04 -33.0 73.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.329 179.852 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 44.1 mtp85 -62.21 -42.32 99.19 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.355 179.898 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.1 ttmt -62.22 -46.19 90.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.515 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.31 -39.85 94.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.352 179.916 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -64.11 -32.84 74.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.351 -179.949 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -65.02 -39.65 93.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.409 179.982 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -66.46 -47.25 73.72 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.394 -179.949 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 3.7 mt -61.94 -33.38 74.18 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.468 -179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.6 ttpt -81.67 -31.23 32.35 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.526 179.993 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.6 m-70 . . . . . 0 C--N 1.331 -0.212 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.623 -179.986 . . . . . . . . 0 0 . 1 . 030 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.4 tttp . . . . . 0 N--CA 1.462 0.128 0 CA-C-O 121.031 0.443 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 030 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -64.59 -46.36 83.04 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.367 -179.906 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.42 -39.62 93.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.403 179.886 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.0 p -75.95 -28.69 58.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.617 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 10.9 m-70 -59.58 -41.45 90.25 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.166 0.508 . . . . 0.0 110.654 -179.986 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -74.47 -48.29 28.28 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.534 -179.821 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.3 tp-100 -61.96 -45.26 94.43 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.541 -179.832 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -61.61 -44.37 97.12 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.445 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 23.0 mt -58.69 -74.07 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.332 -0.193 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.398 179.854 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.73 -29.45 1.29 Allowed 'General case' 0 CA--C 1.534 0.348 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.761 -178.253 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -74.94 -38.75 61.66 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.207 179.804 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 13.4 mt -68.1 -52.81 30.72 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.23 -32.4 71.09 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.711 -179.813 . . . . . . . . 2 2 . 1 . 030 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 6.9 tpt180 -73.7 -46.43 46.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.015 -0.538 . . . . 0.0 110.423 -179.998 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 -66.1 -32.97 74.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.384 179.933 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 53.4 m-20 -68.35 -32.69 72.97 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.579 179.913 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.11 -42.82 68.77 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.587 -179.968 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 13.9 tp -78.02 -43.69 28.71 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.596 -179.972 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 73.8 mt -61.97 -54.29 43.76 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.51 -179.808 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -56.65 -44.2 81.08 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.873 -179.831 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -56.53 -30.82 63.51 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.842 -179.916 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -91.09 -35.16 14.76 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.379 179.819 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.2 t -69.87 -35.2 63.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.231 179.868 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -63.79 -33.09 74.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.82 -35.32 51.39 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.46 -179.991 . . . . . . . . 1 1 . 1 . 030 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.325 -179.991 . . . . . . . . 0 0 . 1 . 031 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 . . . . . 0 N--CA 1.46 0.068 0 CA-C-O 121.011 0.434 . . . . 0.0 110.456 . . . . . . . . . 0 0 . 1 . 031 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.32 -48.59 27.33 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.4 179.971 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -61.98 -40.54 95.98 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 35.4 mt-10 -70.35 -31.45 68.73 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.756 -0.657 . . . . 0.0 110.579 179.892 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -60.99 -32.23 71.8 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.539 -179.924 . . . . . . . . 2 2 . 1 . 031 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -78.68 -38.84 38.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.509 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.1 mt -71.76 -51.47 22.57 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.519 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.405 HG12 ' CE1' ' B' ' 13' ' ' HIS . 77.3 mt -60.7 -44.85 98.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.53 -179.98 . . . . . . . . 2 2 . 1 . 031 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.0 t -58.26 -42.35 86.24 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.991 -0.549 . . . . 0.0 110.79 -179.38 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -69.33 -48.53 61.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.31 179.839 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -61.71 -38.58 88.41 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.34 179.925 . . . . . . . . 2 2 . 1 . 031 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.8 t70 -57.01 -39.61 75.07 Favored 'General case' 0 N--CA 1.464 0.244 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.675 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.5 mt -63.03 -44.87 94.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.014 179.773 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.2 mt -68.5 -31.49 70.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.652 -0.703 . . . . 0.0 110.366 179.648 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -61.13 -43.56 98.7 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.368 179.898 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.1 mmtt -64.17 -38.35 90.76 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.362 179.83 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -65.85 -42.66 90.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 62.3 ttp85 -71.02 -30.75 67.05 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.554 179.958 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 3.6 tp10 -59.64 -45.03 93.21 Favored 'General case' 0 N--CA 1.463 0.193 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.539 -179.906 . . . . . . . . 2 2 . 1 . 031 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 39.7 mm-40 -66.15 -47.52 73.79 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.273 179.921 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.1 mt -62.98 -42.5 99.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.256 179.969 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.2 tptt -71.4 -30.19 65.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.571 179.981 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 6.4 m-70 . . . . . 0 C--O 1.233 0.209 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.452 -179.881 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 6.6 tptt . . . . . 0 C--O 1.233 0.188 0 CA-C-O 121.049 0.452 . . . . 0.0 110.533 . . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 77.5 m-20 -61.37 -42.54 98.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.544 -179.909 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -62.32 -46.82 87.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.274 179.956 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.4 m -68.09 -30.77 70.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.464 179.929 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.405 ' CE1' HG12 ' A' ' 14' ' ' ILE . 19.9 m-70 -59.76 -36.06 75.89 Favored 'General case' 0 C--O 1.232 0.164 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.57 -179.922 . . . . . . . . 2 2 . 1 . 031 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -73.67 -53.07 11.26 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.521 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 35.3 mt-30 -61.57 -33.88 74.63 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.469 -179.98 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 32.0 t70 -62.16 -41.76 98.6 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.333 179.825 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.5 mm -60.08 -73.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.256 179.789 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.96 -29.58 1.48 Allowed 'General case' 0 CA--C 1.534 0.35 0 CA-C-N 115.379 -0.828 . . . . 0.0 111.676 -178.375 . . . . . . . . 2 2 . 1 . 031 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -77.29 -38.43 50.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.232 179.698 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -64.47 -43.49 94.02 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.424 179.834 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -61.31 -47.67 84.86 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.634 -179.821 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ttm-85 -61.69 -43.79 98.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.595 -179.887 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -69.73 -52.22 27.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.577 -179.749 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -61.34 -32.18 72.07 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.572 -179.829 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.2 -57.3 8.87 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.461 -179.874 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -68.96 -29.52 67.77 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.658 179.992 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 10.6 mt -59.66 -63.65 1.23 Allowed 'General case' 0 N--CA 1.462 0.166 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.804 -179.763 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -58.18 -32.26 68.05 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.932 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -61.29 -32.81 72.66 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.575 -179.992 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -91.81 -38.29 12.44 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.421 179.886 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 38.7 t -63.4 -34.17 65.69 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.137 -179.989 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -75.45 -37.44 60.33 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.54 -49.17 43.36 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.397 -179.954 . . . . . . . . 0 0 . 1 . 032 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.6 tt0 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 121.175 0.512 . . . . 0.0 110.363 . . . . . . . . . 0 0 . 1 . 032 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.24 -33.55 29.2 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.5 tt0 -66.95 -33.16 74.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -77.91 -36.95 48.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.462 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 26.7 mt-30 -62.13 -32.6 73.2 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.445 179.963 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -81.37 -37.57 28.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.4 mt -61.8 -33.99 75.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.444 179.984 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 12.3 mt -74.33 -55.76 11.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.269 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 81.9 p -60.34 -33.75 72.85 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.764 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.3 tt0 -71.88 -38.65 69.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.382 179.846 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -70.87 -38.7 73.11 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.341 179.857 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -60.99 -30.48 70.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.584 179.926 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.1 mt -74.46 -37.28 63.28 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.579 -179.926 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.6 mt -67.41 -47.03 71.45 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.524 -179.952 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.8 ptt180 -59.8 -30.63 69.03 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.707 179.99 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.6 tptm -70.18 -38.83 75.46 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.381 179.999 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -66.23 -32.94 74.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.468 179.997 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 23.9 ttp180 -67.82 -37.99 82.68 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.475 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -63.95 -42.81 97.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.478 179.909 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -67.46 -47.43 70.12 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.401 179.914 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.2 mt -62.97 -37.55 87.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.415 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.3 ttmm -71.26 -34.49 70.77 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.1 m-70 . . . . . 0 C--N 1.331 -0.209 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.629 180.0 . . . . . . . . 0 0 . 1 . 032 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.3 mttm . . . . . 0 N--CA 1.462 0.133 0 CA-C-O 121.04 0.448 . . . . 0.0 110.16 . . . . . . . . . 0 0 . 1 . 032 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 37.3 m-20 -62.52 -33.16 74.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.39 179.891 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 20.4 t0 -70.06 -39.29 75.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.376 179.924 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m -68.09 -33.77 75.14 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 69.5 m-70 -67.42 -39.9 85.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.498 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -63.54 -40.53 97.25 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.714 -0.676 . . . . 0.0 110.459 -179.94 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -54.72 38.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.871 . . . . . . . . 2 2 . 1 . 032 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -60.07 -41.2 91.87 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.349 -179.996 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.454 HD12 HG22 ' B' ' 17' ' ' ILE . 21.2 mt -62.19 -75.44 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.036 179.752 . . . . . . . . 2 2 . 1 . 032 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.23 -30.04 1.12 Allowed 'General case' 0 CA--C 1.534 0.335 0 CA-C-N 115.176 -0.92 . . . . 0.0 111.846 -178.235 . . . . . . . . 2 2 . 1 . 032 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -73.7 -39.43 64.35 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.228 179.903 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 35.8 mt -64.32 -41.0 97.02 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.334 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -62.62 -44.32 96.58 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.427 179.998 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.0 mmm180 -61.49 -32.08 72.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.556 -179.913 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -78.89 -53.29 7.23 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.391 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 80.7 m-20 -63.21 -37.19 86.28 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.519 -179.784 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -55.41 29.91 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.428 179.982 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.2 tt -65.42 -38.47 90.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.395 179.978 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.8 -55.33 27.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.392 179.942 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -58.18 -43.87 87.72 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.558 179.921 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -55.65 -31.26 62.2 Favored 'General case' 0 N--CA 1.465 0.323 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.732 -179.974 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -87.36 -34.39 18.83 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.041 179.665 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.9 t -70.76 -33.05 51.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.245 179.785 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.7 ttt-85 -64.91 -39.98 94.35 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.455 179.874 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.23 -56.55 15.67 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 032 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 C--N 1.33 -0.26 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.28 -179.994 . . . . . . . . 0 0 . 1 . 033 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 . . . . . 0 N--CA 1.46 0.066 0 CA-C-O 121.115 0.484 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 033 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.93 -35.03 62.19 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.446 -179.978 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.67 -43.6 65.75 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.406 179.994 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -65.36 -38.2 89.33 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.393 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -61.84 -33.61 74.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.458 179.958 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.3 tttt -80.35 -32.63 37.73 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -75.53 -47.45 26.83 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.481 -179.938 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.7 mt -62.48 -53.89 41.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 99.0 p -58.75 -31.55 68.44 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.826 -179.611 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.1 mt-10 -72.65 -46.5 53.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.374 179.957 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -64.03 -36.7 84.87 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.47 179.941 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -62.02 -36.44 81.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.476 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tp -66.53 -32.92 74.57 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.517 179.918 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.24 -35.92 61.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 60.1 mtp85 -62.39 -41.83 98.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.494 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 tmtt? -65.2 -43.5 91.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.521 179.992 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 tpt180 -62.17 -40.94 97.71 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.572 179.983 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 16.7 ttt-85 -62.69 -33.72 75.66 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.429 179.931 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.27 -47.25 77.37 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.444 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 17.3 tt0 -69.66 -34.8 74.49 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.353 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.7 mt -62.54 -45.65 91.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.421 -179.98 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.6 tttt -62.79 -35.5 80.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.427 -179.996 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.3 m-70 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.43 179.991 . . . . . . . . 0 0 . 1 . 033 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt . . . . . 0 C--O 1.231 0.096 0 CA-C-O 121.008 0.432 . . . . 0.0 110.365 . . . . . . . . . 0 0 . 1 . 033 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 35.5 m-80 -65.31 -37.53 87.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.445 179.969 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -62.59 -46.39 88.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.364 -179.901 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 45.5 p -62.19 -32.77 73.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.439 -179.981 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -70.15 -36.22 74.59 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.501 179.857 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 44.4 tt0 -71.63 -43.57 65.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.705 -0.679 . . . . 0.0 110.541 -179.899 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -53.51 55.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.541 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -60.81 -42.56 97.89 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.386 179.928 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.419 HD12 HG22 ' B' ' 17' ' ' ILE . 19.3 mt -61.45 -73.41 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.095 179.853 . . . . . . . . 2 2 . 1 . 033 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -45.63 -32.51 2.39 Favored 'General case' 0 CA--C 1.532 0.28 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.673 -178.246 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.25 -41.14 77.34 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.958 -0.565 . . . . 0.0 109.827 179.51 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.2 mt -68.65 -35.42 77.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.0 179.511 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 21.9 ttmt -65.35 -47.73 75.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.448 -179.968 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 -62.01 -44.85 95.84 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.463 179.982 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 68.4 tp60 -65.72 -54.1 31.79 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.376 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 m-20 -61.91 -33.14 73.7 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.515 -179.953 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -56.71 17.16 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.508 -179.932 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tp -61.77 -32.4 72.67 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.552 -179.976 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 47.9 mt -63.57 -59.26 4.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.425 179.974 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.75 -38.71 86.12 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.337 0.589 . . . . 0.0 110.173 -179.961 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -55.39 -28.8 56.34 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 46.6 tt0 -94.55 -32.17 13.58 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.464 179.84 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 34.7 t -68.76 -35.48 69.88 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.212 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.371 -179.924 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.1 ptm180 -60.84 -32.34 71.74 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.69 -179.9 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.13 -43.46 19.36 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.455 179.956 . . . . . . . . 1 1 . 1 . 033 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.9 mp . . . . . 0 C--N 1.331 -0.239 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.486 179.973 . . . . . . . . 0 0 . 1 . 034 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.5 mt-30 . . . . . 0 C--O 1.233 0.196 0 CA-C-O 121.065 0.46 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 034 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.29 -35.24 61.31 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.432 -179.884 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -74.6 -32.11 62.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.472 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -67.52 -47.0 71.21 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.536 -179.915 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.9 pt20 -62.65 -30.12 71.14 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.78 -179.948 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp -69.9 -44.2 70.17 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.042 -0.527 . . . . 0.0 110.679 -179.845 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.1 mt -60.88 -37.36 81.9 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.663 -179.789 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 36.8 mt -67.51 -55.3 17.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.3 m -59.65 -31.4 69.5 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.872 -0.603 . . . . 0.0 110.635 -179.719 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -62.03 -58.63 7.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.409 179.911 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -61.33 -32.35 72.22 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.453 -179.999 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -62.47 -41.85 99.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.393 -179.958 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.0 tt -61.93 -38.22 87.62 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.361 179.933 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.97 -33.05 74.57 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.382 179.943 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtt180 -65.69 -37.94 87.86 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.414 179.999 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.99 -42.85 99.6 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.329 179.95 . . . . . . . . 2 2 . 1 . 034 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.3 ttt180 -62.74 -32.38 73.49 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.363 179.761 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -60.66 -50.23 74.35 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.447 179.99 . . . . . . . . 2 2 . 1 . 034 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -62.93 -37.16 85.89 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.353 179.935 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -64.29 -33.77 76.6 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 179.952 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 24.6 mt -63.24 -46.03 88.83 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.4 mmtp -62.67 -33.33 74.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.361 179.971 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.6 m-70 . . . . . 0 C--N 1.331 -0.204 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.351 -179.972 . . . . . . . . 0 0 . 1 . 034 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.176 0.512 . . . . 0.0 110.504 . . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.7 m-80 -61.32 -37.69 84.19 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.567 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -61.79 -53.69 52.54 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.97 -0.559 . . . . 0.0 110.415 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.7 p -62.25 -32.18 72.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.59 -179.965 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.3 m-70 -64.79 -45.26 87.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.612 -179.914 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -60.77 -30.91 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.672 -0.695 . . . . 0.0 110.717 -179.843 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 -71.76 -38.84 70.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.628 -179.83 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -59.23 -45.73 90.36 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.744 -179.769 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -63.11 -70.86 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.093 -179.944 . . . . . . . . 2 2 . 1 . 034 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -46.31 -28.96 1.45 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.456 -0.793 . . . . 0.0 112.006 -178.272 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.7 t70 -75.91 -36.34 59.46 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.218 179.909 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.4 mt -73.18 -38.59 66.1 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.41 -179.957 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -62.13 -44.26 97.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.495 -179.963 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.9 tpt180 -63.52 -34.29 77.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.38 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 tm0? -73.34 -50.64 20.95 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.42 179.958 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 33.8 m-20 -67.55 -32.44 73.2 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.456 -179.961 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -33.65 75.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.419 -179.987 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 tp -74.82 -40.65 60.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.439 -179.951 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 19.2 mt -62.21 -51.34 68.16 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.504 179.962 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -58.5 -44.88 89.59 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.555 179.858 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.95 -30.85 59.8 Favored 'General case' 0 N--CA 1.466 0.341 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.776 179.934 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.3 tt0 -88.15 -33.89 18.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.127 179.679 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.3 t -70.12 -33.43 54.9 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.22 0 CA-C-N 115.686 -0.688 . . . . 0.0 110.217 179.869 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 42.9 mtp180 -65.66 -39.0 90.92 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.359 -179.989 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.68 -45.13 94.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.457 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? . . . . . 0 C--N 1.33 -0.25 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.385 179.987 . . . . . . . . 0 0 . 1 . 035 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 . . . . . 0 C--O 1.231 0.101 0 CA-C-O 121.081 0.467 . . . . 0.0 110.52 . . . . . . . . . 0 0 . 1 . 035 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.26 -49.1 70.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.429 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -64.3 -33.31 75.54 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.456 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -77.07 -32.38 56.71 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.481 -179.924 . . . . . . . . 2 2 . 1 . 035 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -61.64 -32.8 72.97 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.471 -179.953 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -89.42 -40.68 12.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.588 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.0 mt -59.68 -39.92 86.11 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.628 -179.947 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 61.2 mt -76.28 -47.24 31.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.343 179.905 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 29.9 t -59.06 -48.32 82.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.797 -179.335 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.27 -33.03 75.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.508 -179.915 . . . . . . . . 2 2 . 1 . 035 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -72.17 -39.9 68.34 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -62.03 -41.76 98.45 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.595 179.907 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tt -61.97 -49.88 74.35 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.334 179.909 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.6 -32.07 73.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.375 179.904 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.8 mtp180 -61.26 -37.48 83.28 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 39.6 mttt -71.2 -29.32 65.01 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.543 179.862 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -32.68 48.73 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.394 -179.951 . . . . . . . . 2 2 . 1 . 035 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -74.09 -49.35 24.36 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.533 -179.893 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.53 -30.97 68.97 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.672 -179.841 . . . . . . . . 2 2 . 1 . 035 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.0 -45.08 75.09 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.037 -0.529 . . . . 0.0 110.317 179.888 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 10.3 mt -63.89 -41.5 97.71 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.304 179.969 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -62.11 -35.93 80.21 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.455 179.952 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.417 -179.98 . . . . . . . . 0 0 . 1 . 035 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 23.7 mttt . . . . . 0 N--CA 1.461 0.087 0 CA-C-O 121.151 0.501 . . . . 0.0 110.437 . . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -61.71 -42.3 98.77 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.487 -179.876 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 37.1 t70 -62.44 -46.7 87.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 37.4 p -62.38 -32.65 73.49 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' B' ' 9' ' ' LYS . 48.2 m-70 -70.11 -39.46 75.47 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.342 179.966 . . . . . . . . 2 2 . 1 . 035 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -64.62 -48.97 72.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.921 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.5 mm-40 -62.19 -45.94 91.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.578 -179.916 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -59.74 -41.89 91.96 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.3 mm -61.79 -75.32 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.195 179.778 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.68 -31.67 2.06 Favored 'General case' 0 CA--C 1.534 0.329 0 CA-C-N 115.195 -0.911 . . . . 0.0 111.847 -178.161 . . . . . . . . 2 2 . 1 . 035 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -71.9 -38.12 70.0 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.223 179.856 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 11.4 mt -63.41 -48.32 78.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.32 179.746 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 7.2 mtpt -65.48 -31.46 72.54 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.681 -0.69 . . . . 0.0 110.634 -179.785 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -78.94 -40.37 32.14 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.531 -179.77 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -76.1 -48.62 20.05 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.556 -179.863 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -61.29 -38.59 87.35 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.614 -179.927 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -49.38 77.19 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 5.2 mp -70.88 -28.91 64.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.648 179.978 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 11.3 mt -72.42 -48.71 39.09 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 -179.92 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -56.8 -48.65 77.45 Favored 'General case' 0 N--CA 1.465 0.304 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.103 -179.67 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -58.49 -31.24 67.67 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-O 121.117 0.484 . . . . 0.0 110.621 -179.915 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 29.2 tp60 -82.96 -34.68 26.4 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-O 121.382 0.611 . . . . 0.0 109.905 179.422 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 62.5 t -72.27 -32.68 43.64 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.186 0 CA-C-N 115.414 -0.812 . . . . 0.0 110.097 179.655 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -74.7 -38.63 62.3 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.438 -179.993 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.03 -52.45 42.23 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.416 -179.981 . . . . . . . . 1 1 . 1 . 035 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 C--N 1.33 -0.276 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.424 -179.922 . . . . . . . . 0 0 . 1 . 036 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.106 0.479 . . . . 0.0 110.534 . . . . . . . . . 0 0 . 1 . 036 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -84.22 -33.29 24.15 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.47 179.884 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -74.77 -44.85 47.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -64.65 -37.03 86.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.74 -35.8 75.29 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.9 mttm -69.89 -39.09 76.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.347 -179.991 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.6 mt -64.87 -49.34 70.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.495 -179.885 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 26.2 mt -62.01 -50.14 81.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.382 -179.969 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 t -59.06 -30.26 67.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.837 -179.463 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -73.39 -56.84 4.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.468 179.993 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.1 pt-20 -60.07 -41.36 92.23 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.581 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -60.74 -32.81 72.08 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.377 179.834 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tt -61.11 -55.33 33.8 Favored 'General case' 0 N--CA 1.463 0.178 0 CA-C-N 115.945 -0.571 . . . . 0.0 109.719 179.48 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -70.46 -25.04 62.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.495 -0.775 . . . . 0.0 110.323 178.997 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -54.97 -59.05 5.27 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.87 179.982 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -66.25 -37.1 84.7 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.364 -179.925 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 49.4 ttt180 -64.64 -32.62 74.37 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.464 -179.962 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 58.0 ttp85 -68.85 -42.96 76.41 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.58 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.8 mt-10 -60.91 -54.93 38.96 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.602 179.981 . . . . . . . . 2 2 . 1 . 036 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -60.54 -31.77 70.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.631 -179.999 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 11.9 mt -68.07 -47.82 67.25 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.459 -179.923 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -68.87 -27.82 66.15 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.915 -179.87 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 12.5 m-70 . . . . . 0 C--N 1.331 -0.199 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.818 -179.715 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 24.0 tttt . . . . . 0 N--CA 1.461 0.098 0 CA-C-O 121.057 0.456 . . . . 0.0 110.511 . . . . . . . . . 0 0 . 1 . 036 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 45.1 m-80 -67.91 -31.05 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.621 -179.884 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.54 -60.48 3.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.577 -180.0 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 t -60.86 -32.16 71.58 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.54 -179.973 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 9.4 m-70 -60.79 -32.73 72.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.604 179.991 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.1 mm-40 -74.56 -51.15 15.43 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.575 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -60.98 -39.95 91.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.629 -179.763 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.07 -43.67 98.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.419 -179.944 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.453 HD11 HG22 ' B' ' 17' ' ' ILE . 20.5 mt -60.2 -74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.256 179.931 . . . . . . . . 2 2 . 1 . 036 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -45.72 -29.52 1.31 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.905 -178.084 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.8 t70 -74.84 -37.62 62.22 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.436 179.797 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.4 mt -69.14 -43.85 73.52 Favored 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.382 179.921 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 64.1 mttt -61.04 -46.4 90.88 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.629 -179.822 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 26.2 ttt-85 -61.11 -40.05 92.27 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.583 -179.847 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 70.2 tp60 -72.45 -53.54 11.87 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.492 -179.882 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -62.3 -31.72 72.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.626 -179.903 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -54.16 47.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.557 -179.897 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.8 mt -69.76 -31.73 69.85 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.51 -179.886 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 20.8 mt -61.28 -64.49 0.93 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.98 -30.53 69.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.738 -179.85 . . . . . . . . 2 2 . 1 . 036 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -60.21 -31.7 70.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.566 -179.972 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -89.21 -32.2 17.55 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 33.0 t -63.39 -38.99 83.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.261 -179.937 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -61.62 -30.72 70.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.653 179.994 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.3 -32.9 69.19 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.361 179.955 . . . . . . . . 1 1 . 1 . 036 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.409 -179.949 . . . . . . . . 0 0 . 1 . 037 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 . . . . . 0 N--CA 1.461 0.11 0 CA-C-O 121.125 0.488 . . . . 0.0 110.602 . . . . . . . . . 0 0 . 1 . 037 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.64 -49.15 61.44 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.291 179.846 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.5 mt-10 -62.17 -32.99 73.68 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.38 179.882 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 tt0 -70.42 -36.07 73.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.343 179.971 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -61.32 -33.13 73.08 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.493 179.93 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 mttt -79.24 -32.72 43.93 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.416 179.9 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.6 mt -72.2 -44.84 62.36 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.448 -179.878 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.3 mt -61.62 -55.57 23.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.217 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.5 -179.871 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.2 t -58.07 -31.69 67.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.845 -179.659 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -69.21 -63.13 1.12 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.684 -179.985 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 pp20? -60.57 -31.17 70.3 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.823 -179.644 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.01 -37.48 79.83 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.556 -179.845 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 mt -71.54 -34.79 70.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.235 179.697 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -70.48 -48.45 55.7 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.544 -179.994 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.6 ptm180 -60.22 -32.13 70.83 Favored 'General case' 0 N--CA 1.463 0.192 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.388 -179.999 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -63.89 -37.32 86.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.847 -0.615 . . . . 0.0 109.894 179.445 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 66.9 ttt180 -68.36 -31.96 71.72 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.209 179.592 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -60.88 -45.73 93.42 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.303 179.877 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -62.05 -40.54 96.11 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.38 -179.943 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -65.28 -36.83 85.28 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.899 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 14.8 mt -71.69 -38.64 70.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.319 -179.981 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 76.0 mttt -63.3 -34.56 77.94 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.426 -179.963 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 47.4 m-70 . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.431 179.964 . . . . . . . . 0 0 . 1 . 037 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 30.9 mttp . . . . . 0 C--O 1.23 0.077 0 CA-C-O 121.115 0.484 . . . . 0.0 110.436 . . . . . . . . . 0 0 . 1 . 037 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 14.6 m120 -63.7 -41.05 98.16 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.636 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -64.75 -44.75 89.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.974 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 17.4 m -63.96 -32.71 74.34 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 19.4 m-70 -62.21 -41.09 98.06 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.429 179.969 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -73.6 -45.14 54.89 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.502 -179.925 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -61.57 -47.58 84.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.488 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 6.8 t0 -61.1 -39.0 88.29 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.25 179.834 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . 0.401 HD11 HG22 ' B' ' 17' ' ' ILE . 20.0 mt -61.71 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.1 179.657 . . . . . . . . 2 2 . 1 . 037 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -47.47 -31.82 4.57 Favored 'General case' 0 CA--C 1.533 0.308 0 CA-C-N 115.149 -0.932 . . . . 0.0 111.815 -178.256 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -75.58 -31.17 59.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.515 179.857 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -69.55 -38.49 77.48 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.253 179.734 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 31.9 mttp -64.35 -51.16 64.72 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.389 179.978 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 5.9 ptm85 -59.8 -32.09 70.3 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.447 179.916 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 45.2 tp60 -72.44 -58.71 3.17 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.241 179.91 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 41.6 m-20 -60.91 -30.44 70.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.698 179.981 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -57.02 14.5 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.826 -179.803 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mp -61.29 -47.88 83.95 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.706 -179.777 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 4.5 mp -61.42 -54.1 48.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.601 -179.762 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -57.17 -44.84 83.91 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.744 179.968 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -55.32 -29.72 58.83 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.889 179.963 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 -92.05 -31.07 15.7 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.427 179.869 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.5 t -71.54 -35.4 56.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.898 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -61.27 -31.65 71.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.575 -179.79 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.29 -33.53 75.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.441 179.825 . . . . . . . . 1 1 . 1 . 037 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mt . . . . . 0 C--N 1.33 -0.259 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.374 -179.99 . . . . . . . . 0 0 . 1 . 038 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.98 0.419 . . . . 0.0 110.483 . . . . . . . . . 0 0 . 1 . 038 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.68 -50.57 68.73 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.393 179.953 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -62.78 -33.24 74.76 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.369 179.992 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -62.2 -43.0 99.81 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.34 -179.991 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -60.55 -38.41 84.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.428 179.917 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -79.22 -31.99 43.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.437 -179.984 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.2 mt -68.03 -47.18 69.13 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.602 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 22.7 mt -61.64 -51.19 75.77 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.348 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 m -58.39 -30.8 67.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.9 -179.526 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -69.36 -57.54 5.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.39 179.958 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -60.12 -31.64 70.25 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.516 -179.905 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -62.03 -41.47 98.13 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.359 179.854 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.7 tt -63.23 -35.79 81.5 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.3 179.872 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.1 mt -66.4 -35.66 80.89 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.361 179.902 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 20.7 mtm180 -62.31 -40.34 96.0 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.403 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.1 ttpt -61.81 -43.24 99.24 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.478 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.85 68.56 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.459 179.933 . . . . . . . . 2 2 . 1 . 038 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 57.2 ttt180 -62.46 -37.15 84.8 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.389 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.405 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 27.8 mt-10 -69.58 -45.08 69.48 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.548 -179.924 . . . . . . . . 2 2 . 1 . 038 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -61.28 -32.41 72.24 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.567 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -67.55 -55.44 13.45 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.462 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.5 ptmt -61.7 -30.23 70.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.629 -179.897 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 21.9 m-70 . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.45 -179.9 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm . . . . . 0 C--O 1.23 0.076 0 CA-C-O 121.098 0.475 . . . . 0.0 110.365 . . . . . . . . . 0 0 . 1 . 038 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -62.27 -35.45 79.03 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.415 -179.996 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -63.37 -40.08 96.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.399 -179.941 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.4 m -61.66 -33.37 73.85 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 -79.87 -33.4 40.08 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.414 179.879 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.0 tp60 -68.61 -42.98 77.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.467 -179.933 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 60.0 mt-30 -68.33 -50.9 50.16 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.457 -179.974 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -59.55 -39.37 83.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.581 . . . . 0.0 110.456 -179.981 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 21.4 mt -64.01 -75.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.942 179.777 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -45.67 -29.77 1.35 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.223 -0.899 . . . . 0.0 111.933 -178.338 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -74.58 -38.09 62.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.303 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 23.0 mt -62.47 -44.68 95.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.329 179.877 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 39.8 mtmt -64.09 -32.78 74.47 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.378 179.966 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -62.28 -40.4 96.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.396 179.955 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -76.83 -38.26 54.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.254 179.87 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 40.4 m-20 -67.76 -34.72 77.36 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.296 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.61 -43.23 56.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.2 mt -60.93 -41.01 95.41 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 79.4 mt -65.47 -56.83 10.26 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.41 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.85 -44.3 90.95 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -54.88 -30.39 57.94 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.887 -179.863 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -90.35 -32.78 16.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.311 179.821 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 48.6 t -72.0 -31.9 42.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.937 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.35 -26.8 66.88 Favored 'General case' 0 CA--C 1.531 0.239 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.872 -179.756 . . . . . . . . 2 2 . 1 . 038 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.67 -51.73 4.19 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.428 -179.873 . . . . . . . . 1 1 . 1 . 038 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 9.6 mt . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.413 -179.944 . . . . . . . . 0 0 . 1 . 039 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 121.112 0.482 . . . . 0.0 110.479 . . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.61 -52.26 47.18 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.347 -179.945 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -61.51 -32.77 72.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.383 179.979 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -81.06 -30.81 34.68 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.575 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mm100 -59.55 -34.02 72.14 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.677 -179.889 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 pttp -88.36 -26.4 22.23 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.925 -0.579 . . . . 0.0 111.0 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.411 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 19.8 mt -80.8 -39.55 26.53 Favored 'General case' 0 N--CA 1.462 0.135 0 CA-C-O 121.096 0.474 . . . . 0.0 110.568 -179.9 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 83.8 mt -74.56 -34.28 34.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.22 -179.975 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 27.4 m -71.48 -43.81 65.89 Favored 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.937 -179.086 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 15.5 pt-20 -67.95 -45.23 74.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.158 -179.487 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.3 -31.19 72.2 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.023 0.439 . . . . 0.0 110.573 -179.938 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -63.25 -38.33 90.73 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.191 179.79 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -64.47 -49.83 69.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.106 179.871 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -62.25 -33.14 74.04 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.313 179.935 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.27 -35.97 80.63 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.254 179.81 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.5 mtpp -68.0 -33.89 75.48 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.158 179.85 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.8 ttt180 -79.79 -34.75 39.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.388 179.849 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -62.27 -46.03 90.64 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.328 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 10.0 mt-10 -66.49 -37.57 85.36 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.344 179.998 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -61.2 -49.45 77.13 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.566 -179.893 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 58.9 mt -61.94 -52.31 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.4 179.967 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.9 tttt -62.12 -33.36 74.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.394 179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 5.6 m-70 . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.418 -179.954 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm . . . . . 0 C--O 1.232 0.132 0 CA-C-O 121.122 0.487 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 039 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.1 m-80 -63.81 -34.05 77.05 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.414 -179.974 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -65.66 -32.85 74.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.386 -179.933 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 20.9 m -70.4 -34.65 72.79 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.445 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.411 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 67.3 m-70 -67.53 -35.41 79.04 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.457 -179.957 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.1 tt0 -65.15 -47.47 76.94 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.443 -179.958 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -64.26 -39.91 94.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.467 179.996 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.78 -39.21 84.14 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.947 -0.569 . . . . 0.0 110.52 179.945 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.9 mm -62.65 -75.88 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.361 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.902 179.72 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.1 -29.81 1.66 Allowed 'General case' 0 CA--C 1.535 0.366 0 CA-C-N 115.321 -0.854 . . . . 0.0 111.714 -178.289 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.85 -38.91 66.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.195 179.752 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 31.1 mt -63.89 -36.51 84.18 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.229 179.803 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 15.8 mtpt -71.19 -32.36 68.76 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.469 -179.972 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.72 -54.67 39.47 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.582 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -65.17 -44.44 88.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.411 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -63.52 -32.84 74.41 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.457 -179.914 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.86 -35.0 62.35 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.505 -179.964 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.7 mt -80.65 -37.99 29.95 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.508 -179.973 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 8.0 mt -62.37 -54.77 35.58 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.444 179.986 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -58.71 -43.66 90.14 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.575 179.955 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -55.89 -31.71 63.08 Favored 'General case' 0 N--CA 1.464 0.229 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.72 179.97 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.88 -43.13 11.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.015 179.615 . . . . . . . . 2 2 . 1 . 039 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.8 t -61.62 -32.03 52.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.661 -0.699 . . . . 0.0 110.263 179.722 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 24.4 ttt180 -73.23 -25.79 60.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.998 -179.873 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.9 26.98 4.23 Favored 'General case' 0 C--O 1.233 0.185 0 CA-C-N 116.365 -0.379 . . . . 0.0 111.083 -179.708 . . . . . . . . 1 1 . 1 . 039 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.6 mm? . . . . . 0 C--N 1.331 -0.239 0 CA-C-O 120.882 0.372 . . . . 0.0 110.256 179.798 . . . . . . . . 0 0 . 1 . 040 nuclear orig core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.0 tm0? . . . . . 0 C--O 1.231 0.116 0 CA-C-O 121.06 0.457 . . . . 0.0 110.427 . . . . . . . . . 0 0 . 1 . 040 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.0 -40.7 96.96 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.42 179.954 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 34.5 mt-10 -66.91 -44.27 81.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.492 -179.964 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 mt-10 -68.49 -32.95 73.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.378 -179.959 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -61.65 -32.78 72.96 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.471 -179.934 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 45.0 mtmt -90.31 -38.72 13.18 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.479 179.929 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.419 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 19.0 mt -62.19 -32.39 73.02 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.468 -179.881 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' A' A ' 14' ' ' ILE . . . . . 0.413 HG12 ' CE1' ' B' ' 13' ' ' HIS . 24.9 mt -83.97 -52.09 13.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.349 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 33.8 t -58.27 -39.67 79.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.998 -0.546 . . . . 0.0 110.824 -179.556 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -70.99 -34.62 71.56 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.346 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -69.94 -41.15 74.97 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.456 179.906 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.6 t70 -62.14 -35.47 78.87 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.12 -54.71 37.33 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.124 179.702 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 5.3 mt -64.96 -27.14 68.64 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.723 -0.671 . . . . 0.0 110.446 179.592 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.46 -51.58 67.91 Favored 'General case' 0 N--CA 1.463 0.221 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.762 -179.917 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 55.3 mttt -69.89 -31.71 69.65 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.43 -46.65 89.22 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.477 179.995 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 -64.75 -31.67 73.0 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.413 -179.968 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 4.1 tt0 -60.7 -41.3 94.94 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.494 179.988 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -66.55 -48.73 68.73 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.268 179.882 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.8 mt -64.23 -35.37 80.6 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.283 179.88 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 31.8 tttm -75.65 -31.61 59.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.478 179.885 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 10.3 m-70 . . . . . 0 C--N 1.332 -0.194 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.41 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tptp . . . . . 0 N--CA 1.46 0.068 0 CA-C-O 121.106 0.479 . . . . 0.0 110.509 . . . . . . . . . 0 0 . 1 . 040 nuclear orig core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -73.28 -33.76 65.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.498 179.969 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 34.5 t70 -65.35 -45.22 85.07 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 p -62.37 -33.12 74.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.441 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 13' ' ' HIS . . . . . 0.419 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 29.8 m-70 -62.82 -49.38 75.17 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.455 -179.955 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -62.09 -45.38 93.77 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.584 -179.886 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -65.84 -51.65 57.14 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.6 -179.859 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.3 t0 -58.73 -42.75 89.51 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.558 -179.916 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.0 mm -62.06 -75.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.059 179.84 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.33 -29.77 1.13 Allowed 'General case' 0 CA--C 1.533 0.324 0 CA-C-N 115.244 -0.889 . . . . 0.0 112.022 -178.251 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -74.25 -38.4 63.5 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.262 179.892 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -63.98 -40.25 95.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.424 179.96 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.0 mmtt -64.67 -45.02 88.49 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.408 179.99 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 7.6 ttm-85 -63.78 -32.06 73.44 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.545 179.97 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.06 -51.97 7.91 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.587 -179.862 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -62.44 -33.0 73.95 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.643 -179.962 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.52 -47.57 66.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.584 -179.861 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -74.44 -38.96 62.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.496 -179.878 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 21.0 mt -64.42 -49.79 70.13 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.454 -179.946 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -60.11 -40.52 89.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.539 -179.957 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -51.7 61.19 Favored 'General case' 0 N--CA 1.466 0.339 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.42 -179.664 . . . . . . . . 2 2 . 1 . 040 nuclear orig core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -69.74 -29.98 67.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.649 -179.693 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 52.0 t -72.21 -35.59 53.3 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.191 0 CA-C-O 121.015 0.436 . . . . 0.0 110.077 179.786 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.4 mmm-85 -69.25 -41.81 76.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.13 -179.955 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.4 -48.64 60.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.855 -0.612 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 040 nuclear orig core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.5 mp . . . . . 0 C--N 1.33 -0.28 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.416 -179.92 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.155 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.4 t -85.93 126.98 34.5 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.144 0.497 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -166.96 -43.91 0.02 OUTLIER Glycine 0 CA--C 1.525 0.671 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -135.37 66.07 0.56 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -62.7 -33.19 58.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-O 121.099 0.476 . . . . 0.0 110.32 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -61.67 -42.72 99.31 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.522 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.46 -52.48 45.78 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.375 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -62.63 -36.92 84.35 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.409 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -71.24 -32.35 68.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.496 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 15.2 tt0 -61.2 -38.27 85.97 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.618 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.7 mttt -71.24 -38.21 71.96 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.401 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 9.1 mt -62.05 -33.51 74.53 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.449 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.1 mt -75.46 -55.69 10.8 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.447 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 53.8 p -59.53 -37.33 78.08 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.694 -179.621 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -62.98 -35.78 81.3 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.317 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -68.25 -40.62 81.88 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.401 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -62.13 -36.09 80.75 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.448 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -62.69 -44.93 94.98 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.268 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -68.73 -33.01 73.21 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.36 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -62.34 -43.95 97.62 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mmmt -63.12 -38.37 90.92 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.437 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.9 ttt85 -68.5 -33.15 73.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.488 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 69.0 ttt-85 -62.35 -54.28 42.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.505 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -34.5 76.59 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.456 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -62.9 -44.34 96.36 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.466 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.8 mt -62.57 -35.17 78.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.425 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.3 tttp -72.33 -32.74 66.79 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.441 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 65.3 m-70 -72.02 -33.61 68.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.453 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.6 tptt -68.47 -33.62 74.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.46 -179.905 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -89.97 -44.66 9.73 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.358 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -71.47 -64.3 0.95 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -63.18 -65.53 0.67 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.421 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 13.0 mt -83.23 167.85 17.31 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.394 -179.899 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.322 0 O-C-N 119.906 -1.746 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 60.5 m -84.85 112.01 20.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.094 0.473 . . . . 0.0 110.407 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.79 32.32 0.56 Allowed Glycine 0 CA--C 1.525 0.706 0 N-CA-C 110.738 -0.945 . . . . 0.0 110.738 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -164.78 32.8 0.25 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.777 -0.929 . . . . 0.0 110.777 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 68.3 mtp -77.68 -60.91 2.17 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.12 0.486 . . . . 0.0 110.487 -179.926 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 21.9 ttt-85 -62.15 -36.84 83.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.577 -179.876 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 55.8 ttt180 -59.38 -50.03 75.53 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.775 -179.86 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 26.1 mttt -72.3 -44.31 62.92 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.597 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 23.7 m-80 -61.23 -39.83 91.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.59 -179.903 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -61.65 -39.31 90.91 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.5 m -63.08 -37.11 85.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.17 179.824 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.401 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 93.3 m-70 -79.0 -41.51 28.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.695 -0.684 . . . . 0.0 110.309 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -61.63 -43.4 98.92 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.363 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -62.14 -53.75 50.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.358 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -60.46 -41.0 93.23 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.306 179.851 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.5 mm -62.83 -74.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.546 -0.752 . . . . 0.0 109.976 179.655 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -45.61 -29.78 1.32 Allowed 'General case' 0 CA--C 1.534 0.34 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.916 -178.272 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -73.91 -38.41 64.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.222 179.844 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 37.9 mt -66.26 -41.31 90.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.29 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.92 -41.46 99.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.466 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.74 -35.01 76.85 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.506 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -77.75 -50.43 12.4 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.402 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.49 -37.93 85.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.627 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.59 -52.39 64.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.577 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 56.7 mt -70.01 -30.82 68.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.585 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 8.6 mt -60.94 -63.92 1.13 Allowed 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.023 -0.535 . . . . 0.0 110.688 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -56.57 -31.62 64.4 Favored 'General case' 0 C--O 1.232 0.147 0 CA-C-N 115.849 -0.614 . . . . 0.0 111.052 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -60.17 -32.61 71.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.453 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -86.49 -33.72 20.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.325 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 24.4 t -62.45 -34.44 64.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.367 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -61.16 -33.85 74.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.574 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.56 -47.31 60.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.469 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.8 mt -88.13 -174.28 4.59 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.468 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.373 0 O-C-N 119.872 -1.768 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 91.8 m 60.08 92.91 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.021 0.439 . . . . 0.0 110.611 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -115.81 -42.14 0.74 Allowed Glycine 0 CA--C 1.524 0.608 0 N-CA-C 110.855 -0.898 . . . . 0.0 110.855 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -173.86 44.76 0.15 Allowed Glycine 0 CA--C 1.525 0.695 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.2 p -63.18 -32.71 57.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-O 121.05 0.452 . . . . 0.0 110.223 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 20.6 mt-30 -62.08 -32.99 73.59 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.405 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.11 -53.09 15.83 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.415 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -63.48 -35.79 81.61 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.363 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -69.86 -32.34 70.66 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.446 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.3 tt0 -61.59 -53.24 58.93 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.445 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 pttt -61.48 -31.57 71.55 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.623 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.0 mt -66.36 -36.85 83.92 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.422 -179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 24.8 mt -77.93 -51.14 18.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.379 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.1 t -58.96 -38.32 78.81 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.704 -179.562 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -71.44 -37.22 71.43 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.266 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -68.19 -36.09 79.04 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.312 179.795 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -62.78 -39.05 93.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.3 tp -62.74 -42.22 99.56 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.209 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -67.83 -31.9 72.06 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.449 179.786 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.2 mtp180 -61.11 -39.86 91.57 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.459 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 69.2 mttt -69.3 -33.76 73.66 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.387 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 39.5 ttt180 -70.54 -38.25 74.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.444 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -66.42 -43.81 84.71 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.384 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -63.72 -42.07 97.99 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.309 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.0 tt0 -68.25 -40.44 81.97 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.356 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 33.2 mt -61.98 -37.43 84.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.434 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.12 -43.07 99.64 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.476 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -61.64 -35.37 77.72 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.44 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.6 mptp? -62.21 -31.87 72.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.272 179.882 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.3 mp -79.19 -43.16 24.43 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.37 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -99.5 28.02 4.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.826 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 25.7 tp60 -74.09 -59.42 2.73 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.266 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mt -117.01 123.67 47.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.404 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.338 0 O-C-N 119.883 -1.76 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 m -83.69 -38.58 21.26 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.049 0.452 . . . . 0.0 110.402 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.84 98.46 0.68 Allowed Glycine 0 CA--C 1.526 0.726 0 N-CA-C 110.757 -0.937 . . . . 0.0 110.757 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.9 46.14 94.73 Favored Glycine 0 CA--C 1.524 0.622 0 N-CA-C 110.798 -0.921 . . . . 0.0 110.798 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 34.6 ttp -71.78 -60.82 2.03 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-O 121.126 0.488 . . . . 0.0 110.414 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 15.1 ptt180 -82.96 -28.86 29.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.721 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 22.4 ttm180 -61.79 -37.72 85.41 Favored 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.531 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 27.0 mmtt -80.03 -44.72 19.63 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.477 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -65.03 -39.94 94.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.497 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -62.46 -49.28 76.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.401 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 81.7 p -62.84 -32.57 73.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.459 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 21.9 m-70 -64.5 -46.12 84.36 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.85 -0.613 . . . . 0.0 110.605 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -59.77 -42.02 92.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.756 -179.861 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -62.36 -34.0 75.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -66.16 -45.69 80.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.415 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -58.86 -72.84 0.08 OUTLIER 'Isoleucine or valine' 0 N--CA 1.464 0.267 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.292 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -45.32 -29.62 1.08 Allowed 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.984 -178.217 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -77.19 -37.44 53.59 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.031 -0.532 . . . . 0.0 110.301 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.1 mt -70.39 -49.78 45.49 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.528 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 33.8 mttm -61.36 -37.89 84.98 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.64 -179.905 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 3.3 ttt180 -70.13 -40.71 74.67 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.535 -179.908 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.5 tm0? -73.07 -47.72 42.13 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -64.93 -33.84 76.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.49 -179.869 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.0 -49.67 75.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.516 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.9 mm? -62.98 -32.76 74.17 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.379 -179.927 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 9.1 mt -63.92 -56.28 16.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.414 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -57.9 -44.74 86.96 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.689 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -55.79 -31.23 62.45 Favored 'General case' 0 N--CA 1.466 0.354 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.785 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -88.22 -34.98 17.58 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.115 179.743 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.3 t -69.61 -33.05 54.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.148 179.79 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.15 -50.4 48.14 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.89 -37.68 88.29 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.43 -179.907 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 51.9 mt -100.9 29.27 4.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.431 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.31 0 O-C-N 119.841 -1.787 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 69.8 m 60.6 85.2 0.11 Allowed 'General case' 0 C--N 1.332 -0.19 0 CA-C-O 121.051 0.453 . . . . 0.0 110.564 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.92 -115.75 0.69 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -91.75 54.07 3.01 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.79 -0.924 . . . . 0.0 110.79 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -76.89 -39.69 30.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-O 121.164 0.507 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 -65.87 -38.64 89.34 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.376 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.38 -45.16 88.88 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.374 179.902 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -69.4 -39.62 77.82 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.341 -179.888 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -64.85 -42.1 95.16 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.342 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.43 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 43.5 tttt -74.3 -39.19 63.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.4 mt -64.97 -43.79 91.49 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.33 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 18.8 mt -62.22 -51.61 70.35 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.361 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 p -58.95 -47.95 83.26 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.688 -179.632 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -64.16 -42.47 96.73 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.362 179.921 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -61.82 -34.85 76.67 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.399 179.816 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -61.8 -37.12 83.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.351 179.782 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.66 -48.56 78.8 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.171 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -63.14 -33.4 75.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.104 179.746 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 33.9 mtm180 -63.2 -39.03 93.47 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.249 179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.19 -39.57 93.16 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.822 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -67.47 -33.28 74.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.3 mtm180 -63.02 -55.45 25.57 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.414 -179.9 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.0 mt-10 -61.42 -38.36 86.84 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.562 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -62.09 -35.79 79.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.585 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 4.9 mt -68.88 -58.07 4.66 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.603 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.3 ptmt -60.89 -31.39 70.88 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.9 m-70 -61.63 -32.73 72.89 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.456 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 18.6 mttt -72.57 -56.47 5.31 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.454 179.871 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 10.3 mp -62.17 -32.84 73.51 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.485 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -69.09 -30.44 68.75 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.56 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -98.29 38.66 1.31 Allowed 'General case' 0 C--O 1.233 0.227 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.547 -179.786 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.8 mt -107.97 111.75 23.99 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.011 -0.54 . . . . 0.0 110.311 179.856 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.348 0 O-C-N 119.928 -1.732 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.115 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 3.8 m -103.03 -34.46 8.9 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.127 0.489 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -70.16 127.83 18.45 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 110.808 -0.917 . . . . 0.0 110.808 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 95.88 -49.43 1.78 Allowed Glycine 0 CA--C 1.525 0.659 0 N-CA-C 110.728 -0.949 . . . . 0.0 110.728 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 23.4 mtt -63.13 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 121.165 0.507 . . . . 0.0 110.369 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -34.74 77.12 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.433 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.93 -39.14 83.55 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.375 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.42 -51.35 67.87 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.463 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 5.8 m-20 -64.18 -32.59 74.22 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.479 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.1 t70 -61.93 -48.87 78.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.534 179.903 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.1 p -62.13 -32.57 73.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.508 179.843 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 15.5 m-70 -61.81 -38.52 88.44 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.463 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -69.92 -48.0 60.23 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.456 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -62.38 -38.84 91.16 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.335 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.6 t70 -62.26 -41.79 98.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.318 179.896 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 6.9 mm -59.96 -71.48 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.53 0.202 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.17 179.772 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.9 m-20 -48.31 -27.93 2.82 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.166 -0.925 . . . . 0.0 111.771 -178.233 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 18.2 t70 -78.93 -26.54 43.64 Favored 'General case' 0 N--CA 1.463 0.197 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.015 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -81.16 -41.93 21.66 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-O 121.194 0.521 . . . . 0.0 110.397 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 13.6 ptpt -69.25 -33.69 73.65 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.84 -179.697 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -77.38 -33.13 55.27 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-O 121.211 0.529 . . . . 0.0 110.506 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 66.4 tp60 -70.79 -43.97 67.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.207 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 29.7 m-20 -65.45 -32.58 74.27 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.374 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.07 -46.47 88.95 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.8 mm? -65.37 -40.94 94.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.284 179.893 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 76.1 mt -65.06 -46.63 80.42 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.358 179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.71 -43.72 90.15 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.528 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -55.74 -38.35 69.69 Favored 'General case' 0 N--CA 1.464 0.273 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.733 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 22.3 mm-40 -77.96 -34.19 51.14 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.98 179.622 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.7 t -70.14 -33.24 54.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.176 179.77 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.3 ttt85 -62.25 -46.01 90.73 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.509 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.05 -38.57 91.56 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.461 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.7 mt -94.74 31.26 1.85 Allowed 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.527 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.307 -1.263 0 O-C-N 119.822 -1.799 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.5 p 179.8 -37.65 0.01 OUTLIER 'General case' 0 N--CA 1.463 0.191 0 CA-C-O 120.886 0.374 . . . . 0.0 110.636 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.18 -153.07 31.84 Favored Glycine 0 CA--C 1.524 0.622 0 N-CA-C 110.739 -0.944 . . . . 0.0 110.739 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.63 66.73 2.85 Favored Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -71.48 -33.08 48.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-O 121.113 0.482 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 tp60 -64.33 -35.96 82.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.451 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.44 -50.78 28.37 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.352 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -65.85 -36.74 84.29 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.419 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -69.35 -33.88 73.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.452 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.1 tp60 -63.51 -34.06 76.95 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.439 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 63.8 mttt -72.17 -35.79 69.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.481 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 17.0 mt -63.17 -39.17 93.88 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.402 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 57.9 mt -68.42 -54.66 20.06 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.434 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 61.2 p -59.14 -31.81 69.29 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.841 -179.642 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -66.31 -44.28 83.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.361 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 -62.69 -36.08 81.78 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.381 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -64.1 -34.25 77.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.4 179.903 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.7 tp -64.24 -43.97 93.28 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.403 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -72.54 -30.46 64.47 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.437 179.909 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.3 mtp85 -61.03 -51.68 68.18 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.427 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 ptpp? -62.63 -30.79 71.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.465 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -65.63 -37.92 87.93 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.388 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 mtp180 -63.75 -47.78 79.63 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.408 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -62.85 -38.1 89.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.435 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.3 tp60 -66.31 -43.04 87.38 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.423 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.2 mt -61.99 -40.31 95.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.438 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 mtpm? -63.79 -35.55 80.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.397 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -63.34 -35.52 80.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.357 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -65.79 -37.23 85.75 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 28.3 mt -77.59 -45.29 25.66 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.432 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.3 mt-10 -100.07 32.81 2.81 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.374 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -63.03 -39.98 96.37 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.453 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 14.2 mt -71.62 140.35 49.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.412 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.073 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 5.6 m -122.96 133.68 54.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.079 0.466 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -90.76 -157.22 33.41 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 70.13 -74.85 0.5 Allowed Glycine 0 CA--C 1.525 0.696 0 N-CA-C 110.652 -0.979 . . . . 0.0 110.652 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER 60.8 169.28 0.09 Allowed 'General case' 0 C--N 1.331 -0.223 0 CA-C-O 121.076 0.465 . . . . 0.0 110.578 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -60.66 -29.89 69.56 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.78 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 4.4 mtt-85 -60.14 -63.97 1.11 Allowed 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.637 -179.816 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt -62.04 -31.9 72.35 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.492 -179.871 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -71.18 -32.45 68.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.329 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 21.1 t70 -63.59 -43.4 97.06 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.365 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.1 p -64.08 -33.02 74.82 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.349 179.878 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 12.7 m-70 -62.36 -41.43 98.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.378 179.912 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.44 -39.61 67.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.526 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -64.51 -51.83 60.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.446 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -60.72 -41.48 95.34 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.443 179.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 22.0 mt -61.96 -74.2 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.016 179.799 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.55 -33.04 2.55 Favored 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.693 -178.123 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -69.13 -39.85 78.63 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.929 -0.578 . . . . 0.0 109.916 179.655 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.8 mt -66.2 -33.31 75.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.218 179.676 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -73.53 -39.5 64.71 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.403 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.0 mmt85 -62.12 -39.8 93.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.453 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -65.38 -47.08 77.58 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.284 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.0 m-20 -63.44 -33.47 75.62 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.978 -0.556 . . . . 0.0 110.385 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.14 -53.65 50.11 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.85 -33.03 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.278 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 22.9 mt -61.95 -52.27 64.72 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.91 -43.7 86.36 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.692 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 17.8 tt0 -55.67 -31.87 62.75 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.831 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -85.66 -33.89 21.47 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.123 179.542 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 41.1 t -68.73 -33.33 58.99 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.209 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.167 179.812 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 32.2 mtt180 -62.13 -41.19 98.01 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.38 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.09 -34.8 78.42 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.6 mm? -93.85 31.44 1.61 Allowed 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.411 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.336 0 O-C-N 119.883 -1.761 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 27.4 p 36.02 34.76 0.03 OUTLIER 'General case' 0 N--CA 1.479 1.011 0 O-C-N 123.782 0.676 . . . . 0.0 112.542 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.78 -108.09 0.77 Allowed Glycine 0 CA--C 1.524 0.612 0 N-CA-C 110.736 -0.945 . . . . 0.0 110.736 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -166.42 71.11 0.18 Allowed Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.768 -0.933 . . . . 0.0 110.768 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -84.06 -37.83 13.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-O 121.075 0.464 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.3 -36.63 82.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.408 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.02 -42.02 24.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.469 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -63.53 -41.79 98.45 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.393 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -67.53 -35.54 79.28 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.396 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -61.89 -32.38 72.75 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.535 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.7 ttmm -75.16 -43.28 53.21 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.52 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.5 mt -61.96 -47.01 86.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.524 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.406 HG12 ' CE1' ' B' ' 13' ' ' HIS . 54.3 mt -65.17 -53.07 44.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.191 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.7 p -58.97 -31.37 68.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.806 -179.78 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -73.17 -36.73 66.66 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -72.55 -42.12 65.05 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.45 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -62.05 -41.8 98.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.427 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tp -62.71 -33.12 74.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.338 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.5 mt -68.47 -34.82 76.61 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 29.2 mtm180 -62.44 -42.57 99.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.432 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.1 ttmm -76.7 -32.53 57.94 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.502 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.07 -53.53 54.22 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.527 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.2 ptm180 -60.0 -39.85 87.21 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.628 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -62.36 -35.63 79.73 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.371 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -70.76 -32.85 70.12 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.431 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 74.1 mt -62.24 -43.42 98.87 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.378 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.1 mtpp -65.21 -34.22 77.85 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.362 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.0 m-70 -70.54 -32.78 70.35 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.378 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.0 mtpt -62.3 -52.19 64.66 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.384 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.33 -39.57 93.49 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.39 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 -71.09 -32.79 69.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.495 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 9.3 tt0 -100.05 32.41 2.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.499 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? 60.52 160.75 0.05 OUTLIER 'General case' 0 N--CA 1.462 0.151 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.532 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.381 0 O-C-N 119.807 -1.808 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.5 m -105.75 33.17 3.88 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.039 0.447 . . . . 0.0 110.387 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 77.8 -167.37 53.66 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 110.801 -0.92 . . . . 0.0 110.801 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.27 64.08 3.31 Favored Glycine 0 CA--C 1.523 0.575 0 N-CA-C 110.786 -0.925 . . . . 0.0 110.786 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 16.9 ptt? -61.66 -31.34 71.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.019 0.437 . . . . 0.0 110.57 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.4 tpm_? -80.75 -33.96 34.68 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.421 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 63.2 mtt180 -63.94 -55.34 23.29 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.53 179.916 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.5 mttt -63.12 -38.67 92.08 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.443 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 71.2 m-20 -67.09 -33.09 74.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -67.41 -43.97 79.94 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.467 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.8 p -63.05 -36.68 84.4 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.372 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.406 ' CE1' HG12 ' A' ' 14' ' ' ILE . 65.2 m-70 -64.13 -33.09 74.98 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -66.95 -42.97 84.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.534 -179.884 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 81.6 mt-30 -61.42 -53.33 57.9 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.457 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.6 t0 -60.61 -42.73 97.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.341 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 20.0 mt -61.56 -73.78 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.183 179.813 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.55 -29.91 1.31 Allowed 'General case' 0 CA--C 1.533 0.326 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.836 -178.198 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -73.76 -38.73 64.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.192 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -68.49 -38.33 80.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.301 179.792 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 24.8 mmtt -67.69 -37.71 82.69 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.394 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 22.2 mtt-85 -61.58 -35.88 79.08 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.525 -179.913 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -74.18 -49.59 22.88 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.475 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 76.2 m-20 -61.22 -32.55 72.33 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.554 -179.886 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.87 -34.78 77.35 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.34 -39.37 28.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.362 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 10.2 mt -63.8 -51.8 63.14 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.335 -179.922 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -57.74 -44.86 86.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.714 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -55.79 -31.48 62.66 Favored 'General case' 0 N--CA 1.464 0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.789 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 -87.56 -33.56 18.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.209 179.675 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.9 t -69.84 -32.77 53.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.172 179.846 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.39 -41.25 93.88 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.384 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.85 -50.69 22.39 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.9 mp -62.11 101.13 0.2 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.476 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.324 0 O-C-N 119.853 -1.78 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.109 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 51.0 m -96.31 90.49 5.47 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.136 0.493 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.72 85.58 0.92 Allowed Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.901 -0.88 . . . . 0.0 110.901 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.08 32.06 78.98 Favored Glycine 0 CA--C 1.524 0.653 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.3 p -76.26 -31.13 20.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-O 121.062 0.458 . . . . 0.0 110.341 179.917 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 -59.41 -35.53 74.15 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.714 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.51 -44.02 22.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.38 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -65.52 -47.2 76.76 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.521 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -60.06 -34.17 73.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.599 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.73 -40.38 94.86 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 mmmt -63.72 -39.51 94.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.481 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.7 mt -61.8 -45.57 93.28 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.412 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.403 HG12 ' CE1' ' B' ' 13' ' ' HIS . 76.5 mt -64.55 -51.29 69.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.365 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.0 m -58.64 -46.91 86.08 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.801 -179.568 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.76 -33.91 76.14 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.971 -0.558 . . . . 0.0 110.305 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -75.61 -41.78 53.48 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.306 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -64.78 -32.14 73.69 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.471 179.899 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 tp -75.68 -31.97 59.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.464 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.7 mt -75.08 -44.43 47.46 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.719 -179.786 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 7.4 ptm180 -61.1 -33.43 73.34 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.562 -179.765 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.0 tttp -68.97 -38.9 79.64 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.263 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.6 mmm180 -70.47 -32.76 70.43 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.376 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -61.75 -56.33 20.69 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.734 -0.667 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -61.72 -35.32 77.71 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.416 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.5 tt0 -69.79 -45.8 67.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.229 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.39 -40.1 95.14 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.166 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -71.42 -32.06 67.97 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.455 179.878 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -63.14 -39.75 95.58 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.379 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 26.0 ttmt -66.67 -46.44 75.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.437 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.24 -39.18 75.19 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.436 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -62.44 -36.75 83.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.69 -0.687 . . . . 0.0 110.427 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 27.9 mm-40 -99.17 29.56 3.85 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.625 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.7 mp 59.51 95.73 0.03 OUTLIER 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.517 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.81 -1.807 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 63.2 m -142.43 32.65 1.48 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.042 0.448 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.1 89.39 0.64 Allowed Glycine 0 CA--C 1.524 0.618 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 62.78 52.55 47.61 Favored Glycine 0 CA--C 1.525 0.716 0 N-CA-C 110.83 -0.908 . . . . 0.0 110.83 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -69.91 -65.52 0.71 Allowed 'General case' 0 C--N 1.33 -0.239 0 CA-C-O 121.06 0.457 . . . . 0.0 110.547 -179.854 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -81.96 -29.82 32.0 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.779 -179.787 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.04 -46.57 87.88 Favored 'General case' 0 N--CA 1.462 0.146 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.765 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttt -75.29 -37.24 60.97 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.45 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 24.6 m-20 -61.76 -32.65 72.92 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.458 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -73.95 -37.52 64.52 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -73.39 -36.78 66.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.442 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.403 ' CE1' HG12 ' A' ' 14' ' ' ILE . 57.4 m-70 -62.19 -35.83 80.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.52 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 -69.13 -46.41 67.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.746 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -61.73 -50.25 73.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.583 -179.814 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -61.29 -44.04 97.87 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.499 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 20.4 mt -60.74 -72.83 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.313 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -45.65 -30.21 1.48 Allowed 'General case' 0 CA--C 1.533 0.305 0 CA-C-N 115.28 -0.873 . . . . 0.0 111.714 -178.076 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 36.1 t70 -72.23 -41.02 67.31 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.966 -0.561 . . . . 0.0 109.939 179.446 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 40.0 mt -71.13 -38.96 72.26 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.527 -0.76 . . . . 0.0 110.254 179.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 8.2 ttmt -62.78 -43.34 99.06 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.583 -179.861 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -61.43 -36.39 80.23 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.677 -179.728 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -78.6 -49.22 13.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.466 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -61.59 -32.37 72.48 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.87 -49.07 61.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.519 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.25 -32.63 64.83 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.497 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 26.3 mt -62.08 -57.7 10.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -57.59 -43.08 84.35 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.637 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 20.6 tm0? -55.76 -29.38 59.5 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.912 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 54.4 mt-30 -94.69 -38.02 11.02 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.295 179.77 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.2 t -66.5 -32.72 59.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.221 179.782 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -32.55 71.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.552 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.42 -42.75 43.1 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.431 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -95.83 29.86 2.56 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.307 -1.28 0 O-C-N 119.832 -1.793 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 67.8 m -94.94 -45.88 7.08 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.11 0.481 . . . . 0.0 110.454 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.23 -138.44 5.45 Favored Glycine 0 CA--C 1.524 0.605 0 N-CA-C 110.767 -0.933 . . . . 0.0 110.767 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.33 -31.69 78.15 Favored Glycine 0 CA--C 1.526 0.721 0 N-CA-C 110.827 -0.909 . . . . 0.0 110.827 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.5 p -61.74 -32.24 53.28 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.288 0 CA-C-O 121.079 0.466 . . . . 0.0 110.286 -179.897 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -61.99 -32.87 73.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.428 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.48 -46.91 52.65 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.501 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -65.38 -33.08 75.12 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.481 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -62.3 -44.52 96.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.41 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 6.6 mm100 -65.01 -33.27 75.65 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.489 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.5 ttmt -71.8 -40.1 69.42 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.463 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.6 mt -61.56 -38.31 87.03 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.529 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 55.9 mt -74.47 -53.56 16.69 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.378 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.6 t -59.02 -32.5 69.79 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.826 -179.549 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -70.74 -42.37 70.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.37 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -62.78 -36.87 84.52 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.384 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 33.5 t70 -62.7 -38.61 91.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.861 -0.608 . . . . 0.0 110.319 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -62.38 -34.25 76.34 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.407 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.9 mt -79.44 -32.75 42.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.416 179.913 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.0 mtp180 -63.44 -38.58 91.68 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.473 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -76.74 -26.2 54.34 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.842 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 25.3 tpt180 -77.8 -42.57 33.39 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.734 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -64.5 -38.94 92.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.87 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -69.2 -32.95 72.56 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.053 0.454 . . . . 0.0 110.36 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -75.03 -36.04 61.9 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.212 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.15 -38.06 81.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.38 179.805 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.1 ttpp -64.53 -34.89 79.29 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.338 179.796 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.3 m-70 -67.05 -31.46 71.99 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.509 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 21.1 ttmt -76.94 -48.95 16.69 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.465 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.0 mt -71.12 -49.16 47.17 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.598 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.21 37.47 1.55 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.559 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.89 -33.84 74.94 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.443 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 27.6 mt -80.71 -42.2 22.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.364 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.303 -1.415 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 65.1 m 60.71 158.95 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.036 0.446 . . . . 0.0 110.546 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 174.89 124.44 0.8 Allowed Glycine 0 CA--C 1.524 0.604 0 N-CA-C 110.779 -0.929 . . . . 0.0 110.779 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.75 65.58 3.15 Favored Glycine 0 CA--C 1.526 0.736 0 N-CA-C 110.815 -0.914 . . . . 0.0 110.815 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 3.6 ttt -77.49 -65.35 0.97 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.072 0.463 . . . . 0.0 110.418 -179.916 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.5 ptt-85 -70.18 -29.95 66.95 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.634 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.2 tpp85 -64.17 -42.58 96.65 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.492 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.1 ttmt -75.17 -42.91 54.89 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.417 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -63.44 -40.81 98.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.428 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.89 -33.84 76.15 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.372 -179.906 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.5 m -73.3 -32.9 64.9 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.561 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 82.5 m-70 -71.04 -32.47 69.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.548 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 30.7 tt0 -68.01 -52.17 38.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.2 tp60 -61.7 -42.59 99.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.386 -179.867 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.6 t0 -62.33 -42.64 99.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.355 179.885 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.41 HG22 HD11 ' B' ' 17' ' ' ILE . 14.7 mt -58.81 -69.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.34 179.909 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.85 -29.43 1.36 Allowed 'General case' 0 CA--C 1.535 0.367 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.916 -178.167 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -77.05 -36.97 55.57 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.327 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 13.4 mt -77.15 -34.21 56.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.48 179.852 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -46.23 42.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.659 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.3 ttt180 -61.27 -37.86 84.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.697 -179.774 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 -65.78 -47.94 73.47 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.428 -179.882 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 60.1 m-20 -72.92 -30.09 63.63 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.788 -179.865 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -63.23 1.37 Allowed 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.742 -179.753 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.5 pp -60.7 -31.33 70.61 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.741 -179.82 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 37.4 mt -70.43 -53.69 15.4 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.515 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.6 -44.52 85.49 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.666 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.26 -31.44 63.58 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.793 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -87.33 -33.95 19.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.207 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 47.5 t -71.55 -32.82 47.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.225 179.812 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -45.2 85.12 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.414 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.18 -51.67 66.89 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.403 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.3 mp -92.72 -77.25 0.44 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.458 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.352 0 O-C-N 119.907 -1.746 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.13 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m 60.64 -178.07 0.1 Allowed 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.181 0.515 . . . . 0.0 110.514 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 106.79 115.18 3.98 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.784 -0.926 . . . . 0.0 110.784 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 99.75 -31.66 8.12 Favored Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.708 -0.957 . . . . 0.0 110.708 -179.922 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.4 p -61.5 -31.99 52.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.015 0.436 . . . . 0.0 110.295 -179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -61.19 -32.42 72.17 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.553 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 -50.17 8.59 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.508 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -61.97 -37.19 83.82 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.433 -179.853 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -70.36 -32.68 70.47 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.572 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.6 tt0 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.486 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -75.58 -37.61 59.78 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 35.2 mt -63.53 -41.74 98.46 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.539 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.2 mt -64.3 -52.33 57.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.422 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.0 p -58.9 -39.76 82.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.834 -179.635 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -70.71 -50.88 31.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.36 179.855 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -62.12 -34.63 76.71 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.36 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -60.34 -38.59 84.25 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.52 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.4 tt -65.9 -37.33 85.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.358 179.9 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 15.5 mt -73.32 -31.68 64.13 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.561 179.886 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.2 mtm105 -61.85 -50.85 70.59 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.483 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.6 pttt -62.03 -31.31 71.69 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.409 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.82 -45.77 70.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.331 179.861 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 32.8 ttp180 -69.73 -31.08 68.86 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.449 179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -60.19 -40.68 90.86 Favored 'General case' 0 N--CA 1.462 0.128 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.8 mm-40 -67.88 -51.21 50.71 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.228 179.846 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 14.7 mt -62.46 -34.39 76.71 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.253 179.902 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -30.27 58.55 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.724 -0.671 . . . . 0.0 110.612 179.922 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 -63.17 -31.61 72.8 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.626 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.3 mmmt -90.16 -29.25 18.39 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.846 -179.854 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -81.15 -35.31 31.66 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.138 0.494 . . . . 0.0 110.566 -179.838 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 36.7 tt0 -62.43 -67.29 0.43 Allowed 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.748 -0.66 . . . . 0.0 111.044 -179.492 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -100.14 29.64 4.18 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.981 -179.51 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.403 ' CD2' ' N ' ' A' ' 34' ' ' LEU . 4.2 mm? 58.65 22.07 9.47 Favored 'General case' 0 N--CA 1.464 0.267 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.713 179.83 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.304 0 O-C-N 119.879 -1.763 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.155 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 19.0 p -135.53 139.84 44.27 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 121.057 0.456 . . . . 0.0 110.435 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -139.95 166.4 25.68 Favored Glycine 0 CA--C 1.524 0.646 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.28 34.27 89.51 Favored Glycine 0 CA--C 1.525 0.711 0 N-CA-C 110.731 -0.948 . . . . 0.0 110.731 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 35.8 ttp -72.01 -65.13 0.81 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.186 0.517 . . . . 0.0 110.406 -179.907 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 18.7 ttp180 -74.39 -32.73 62.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.526 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 52.2 ttt180 -61.8 -33.34 73.94 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.439 -179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -75.3 -50.48 15.92 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.473 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 21.8 m-80 -62.98 -37.12 85.84 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.368 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.35 -44.65 95.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 70.8 p -75.98 -31.95 59.23 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.444 179.868 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 26.0 m-70 -61.71 -56.46 19.41 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.573 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 mm-40 -61.17 -47.69 85.01 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.596 -179.881 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.4 tp60 -61.61 -50.14 73.75 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.502 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.0 t70 -60.58 -40.4 91.55 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.376 179.827 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 20.0 mt -61.97 -74.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.72 . . . . 0.0 109.958 179.689 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.66 -31.02 2.62 Favored 'General case' 0 CA--C 1.532 0.276 0 CA-C-N 115.266 -0.879 . . . . 0.0 111.73 -178.386 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -75.17 -35.7 61.56 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.222 179.877 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 12.4 mt -62.33 -42.28 99.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.317 179.775 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.1 mttt -64.62 -38.72 91.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.579 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 39.8 mtt-85 -69.06 -37.54 78.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.542 -179.832 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 61.2 tp60 -78.04 -46.0 22.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.51 -179.846 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 11.7 m-20 -61.31 -32.48 72.34 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.547 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.03 -55.91 9.38 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.447 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -61.3 -32.62 72.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.423 -179.862 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 29.7 mt -62.77 -52.95 61.22 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.433 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -58.0 -45.6 86.57 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.731 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -55.02 -29.5 57.51 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -91.43 -32.51 15.6 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.325 179.782 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 47.4 t -71.81 -32.67 45.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.222 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.288 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 ptm180 -61.25 -27.18 68.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.868 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.9 35.11 2.11 Favored 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.206 0.527 . . . . 0.0 110.435 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.8 mt -141.49 158.51 43.76 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.351 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.303 0 O-C-N 119.869 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.5 p -179.94 -37.73 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.961 0.41 . . . . 0.0 110.644 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 118.64 -130.8 8.82 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -137.14 72.85 0.44 Allowed Glycine 0 CA--C 1.524 0.638 0 N-CA-C 110.877 -0.889 . . . . 0.0 110.877 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -73.16 -32.58 39.07 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.19 0 CA-C-O 121.014 0.435 . . . . 0.0 110.307 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 -61.91 -45.32 94.25 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.417 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.92 -48.85 74.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.422 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.7 tt0 -62.53 -33.11 74.26 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.42 179.93 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -63.82 -40.76 97.37 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.459 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -62.57 -33.56 75.2 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.397 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mttp -77.99 -34.18 50.97 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.471 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.9 mt -63.4 -40.38 97.06 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.6 mt -67.45 -54.97 19.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.462 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 54.4 p -58.78 -31.77 68.7 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.807 -179.635 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 30.1 tt0 -68.91 -34.3 75.17 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.429 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.3 tt0 -72.85 -35.15 67.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.436 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -62.34 -44.27 96.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.397 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.32 -39.04 91.76 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.2 mt -71.62 -31.57 67.03 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.406 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.3 mtp85 -60.89 -51.69 68.21 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.548 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.92 -32.97 74.37 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.352 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -69.29 -41.93 76.16 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.38 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -62.27 -36.73 82.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.469 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -69.99 -46.67 64.68 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -67.44 -41.13 85.26 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.49 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 34.1 mt -62.65 -42.68 99.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.514 179.936 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 ttmm -69.66 -33.6 72.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.466 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 -62.28 -36.21 81.37 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.426 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.5 ttmt -80.64 -36.93 31.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.55 -38.45 87.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.3 -179.911 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -62.46 -42.14 99.26 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.387 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -77.91 -65.6 0.95 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.374 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 8.4 mt -113.62 -69.31 0.87 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.458 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.932 -1.73 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 m -90.57 -70.81 0.66 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.132 0.491 . . . . 0.0 110.386 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.28 145.94 6.48 Favored Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 97.41 -42.81 2.08 Favored Glycine 0 CA--C 1.524 0.642 0 N-CA-C 110.713 -0.955 . . . . 0.0 110.713 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 9.2 mtp 60.93 174.1 0.1 Allowed 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.11 0.481 . . . . 0.0 110.571 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -63.12 -26.99 69.08 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.863 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -58.64 -50.7 72.88 Favored 'General case' 0 N--CA 1.463 0.177 0 CA-C-O 121.043 0.449 . . . . 0.0 110.818 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 3.4 tptt -66.06 -49.61 67.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.969 -0.559 . . . . 0.0 110.504 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.1 m120 -60.95 -32.52 72.04 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.514 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -62.52 -39.91 95.06 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.307 179.925 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.4 m -64.56 -33.46 75.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 -76.91 -41.48 43.39 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.427 179.895 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.7 mt-30 -64.7 -44.22 90.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.638 -179.866 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -59.75 -55.2 37.22 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.7 -179.816 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -61.09 -40.81 95.14 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.368 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 15.3 mt -62.23 -72.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.062 179.859 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -45.33 -29.92 1.16 Allowed 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.192 -0.913 . . . . 0.0 111.815 -178.238 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -73.52 -40.56 63.92 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.084 179.641 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.3 mt -69.52 -44.34 71.23 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.304 179.841 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.7 mmmm -61.06 -35.59 77.34 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.587 -179.858 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 70.8 mtt-85 -61.58 -55.32 32.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.54 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.75 -47.47 75.17 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.474 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -62.33 -31.19 71.78 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.657 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.8 -59.43 5.4 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.534 -179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.9 mp -63.86 -30.78 71.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.535 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 11.5 mt -61.35 -67.26 0.42 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.734 -179.864 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -59.04 -32.51 69.81 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.903 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.9 tt0 -60.74 -31.99 71.28 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.552 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -95.97 -35.82 11.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.422 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 38.3 t -69.04 -34.8 65.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.249 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -62.38 -33.72 75.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.48 179.899 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.95 -33.28 39.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.462 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -91.52 -174.15 3.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.298 0 O-C-N 119.834 -1.791 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.182 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.1 t -177.69 -40.45 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.108 0.48 . . . . 0.0 110.456 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.38 145.88 48.47 Favored Glycine 0 CA--C 1.525 0.687 0 N-CA-C 110.785 -0.926 . . . . 0.0 110.785 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 99.73 -32.72 6.91 Favored Glycine 0 CA--C 1.524 0.637 0 N-CA-C 110.688 -0.965 . . . . 0.0 110.688 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -67.48 -31.9 54.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-O 121.073 0.463 . . . . 0.0 110.434 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 -61.04 -34.1 74.34 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.553 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.12 -48.12 11.73 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.415 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -62.11 -42.97 99.76 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.492 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.97 -32.79 74.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -61.75 -32.86 73.14 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.414 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.9 mttp -75.84 -40.14 55.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.452 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.6 mt -60.82 -40.33 92.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.459 -179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 23.5 mt -67.39 -54.18 26.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.309 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 15.0 m -59.74 -31.9 70.06 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.726 -179.59 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.46 -58.06 8.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.285 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.7 -31.55 71.71 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.538 179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.4 t70 -72.73 -42.44 64.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.394 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.6 tp -62.53 -34.28 76.59 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.297 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 mt -72.69 -31.45 65.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.472 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 61.0 mtp85 -60.87 -52.52 64.73 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.465 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 mmmt -62.46 -32.95 73.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.34 179.876 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 15.1 ttt85 -71.91 -33.42 68.28 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.448 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 51.4 ttp85 -61.99 -50.22 72.93 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -65.7 -33.93 77.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.42 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -64.91 -35.33 80.81 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.37 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.6 mt -70.58 -36.5 73.62 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.418 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -74.3 -32.58 62.92 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 30.1 m-70 -66.18 -31.92 73.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.548 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.8 mtpt -78.22 -27.12 47.7 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.891 -179.878 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.41 -40.88 11.79 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.642 -179.726 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -86.35 -72.39 0.5 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.765 -179.634 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.8 mp0 -60.72 -32.67 71.92 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.681 -179.67 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.7 mt 60.7 178.27 0.1 Allowed 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.579 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.398 0 O-C-N 119.89 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.4 t -77.74 102.89 7.36 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-O 121.096 0.474 . . . . 0.0 110.443 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.62 62.48 0.17 Allowed Glycine 0 CA--C 1.525 0.663 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.931 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -175.52 58.43 0.11 Allowed Glycine 0 CA--C 1.524 0.649 0 N-CA-C 110.748 -0.941 . . . . 0.0 110.748 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.3 tpp -76.28 -64.99 0.98 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.033 0.444 . . . . 0.0 110.431 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 -75.5 -31.94 60.36 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.54 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 58.1 mtp85 -61.38 -48.76 79.78 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.565 -179.903 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.9 mmtt -73.01 -44.18 61.25 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.496 -179.915 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.2 m-80 -62.93 -34.7 78.02 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.514 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.29 -40.23 93.59 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.476 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -62.19 -33.61 74.86 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.43 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 94.9 m-70 -77.81 -32.84 52.54 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -67.83 -49.65 61.07 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.551 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -60.6 -39.44 88.15 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.615 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -68.83 -42.49 77.13 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.226 0.536 . . . . 0.0 110.227 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.458 HD11 HG22 ' B' ' 17' ' ' ILE . 20.2 mt -61.59 -73.7 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.258 179.79 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -44.25 -30.3 0.78 Allowed 'General case' 0 CA--C 1.533 0.319 0 CA-C-N 115.141 -0.936 . . . . 0.0 112.072 -178.232 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -74.7 -40.41 61.37 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.306 179.822 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 48.5 mt -66.36 -44.12 84.07 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.273 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttm -61.33 -30.53 70.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.541 -179.897 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 2.7 tmm_? -66.83 -56.17 11.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.417 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.6 tm0? -62.3 -37.42 85.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.362 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 8.4 m-20 -75.08 -29.62 60.7 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.584 -179.906 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -59.19 -57.78 11.54 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.781 -179.788 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 pp -63.19 -30.85 71.92 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.956 -0.565 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 17.6 mt -63.78 -66.29 0.56 Allowed 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.725 -179.862 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.33 -31.17 67.3 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.993 -179.762 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -57.81 -32.5 67.63 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.544 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -86.33 -32.93 20.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.201 179.641 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 24.1 t -68.55 -34.54 65.91 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.179 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.313 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.77 -32.35 71.66 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.515 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.46 -33.19 75.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.382 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.4 mm? -67.42 -40.14 85.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.268 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.342 0 O-C-N 119.76 -1.838 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.062 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 29.9 m -102.18 142.03 34.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.086 0.469 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 164.06 105.26 0.19 Allowed Glycine 0 CA--C 1.524 0.654 0 N-CA-C 110.704 -0.958 . . . . 0.0 110.704 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 124.16 -32.43 4.16 Favored Glycine 0 CA--C 1.525 0.71 0 N-CA-C 110.825 -0.91 . . . . 0.0 110.825 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -64.98 -40.12 88.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-O 121.101 0.476 . . . . 0.0 110.372 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 pt20 -60.17 -39.92 88.13 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.679 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.32 40.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.486 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -62.17 -34.75 77.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.479 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 22.0 tt0 -68.27 -38.05 81.33 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.461 -179.925 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 13.7 tt0 -61.67 -32.63 72.81 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.499 -179.875 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.63 -38.95 58.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.515 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.4 mt -60.2 -41.2 92.48 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.666 -179.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.3 mt -69.9 -51.46 39.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.36 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.8 t -58.72 -45.65 89.14 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.921 -179.453 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.34 -35.16 76.64 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.65 -36.35 78.46 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.344 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -63.14 -39.66 95.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.342 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.7 mp -62.14 -42.83 99.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.456 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.5 mt -67.55 -32.28 72.94 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.472 179.899 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.7 mtp180 -61.45 -48.16 82.39 Favored 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.455 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 ptpt -76.33 -29.0 57.1 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.645 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.5 ttt85 -60.89 -58.6 7.75 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.503 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.37 -31.8 71.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.578 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 21.0 mt-10 -61.05 -35.52 77.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.565 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -76.84 -38.28 54.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.393 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 28.6 mt -63.44 -39.46 94.54 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.417 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 32.8 mttt -67.07 -35.71 80.41 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.416 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.8 m-70 -62.01 -32.78 73.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.453 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 59.0 mtpt -70.94 -42.86 69.28 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.492 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.6 tt -62.07 -47.03 86.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.505 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.79 -35.8 81.06 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.403 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -62.23 -38.93 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.424 -179.9 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.1 mt 60.32 160.91 0.05 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.527 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.338 0 O-C-N 119.898 -1.751 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 t -94.92 -41.04 9.38 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 121.126 0.489 . . . . 0.0 110.41 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 138.93 -117.43 1.39 Allowed Glycine 0 CA--C 1.525 0.692 0 N-CA-C 110.729 -0.948 . . . . 0.0 110.729 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.46 -37.58 94.35 Favored Glycine 0 CA--C 1.526 0.778 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.5 mtt 60.5 -177.11 0.11 Allowed 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.061 0.458 . . . . 0.0 110.593 179.915 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 83.7 mtp180 -60.57 -27.88 68.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.879 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 55.9 mtm-85 -59.03 -48.02 83.12 Favored 'General case' 0 N--CA 1.462 0.166 0 CA-C-O 121.154 0.502 . . . . 0.0 110.703 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -68.54 -37.84 80.33 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.363 -179.898 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 64.6 m-80 -70.35 -32.81 70.68 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.462 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -62.22 -47.58 83.8 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.427 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.3 p -62.36 -32.85 73.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.487 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 -65.63 -46.06 80.7 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.5 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 mm100 -59.62 -32.04 70.05 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.676 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -32.62 50.1 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.514 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -70.62 -47.69 58.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.632 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -60.34 -71.53 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.531 0.237 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.356 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -44.68 -29.8 0.82 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.29 -0.868 . . . . 0.0 112.112 -178.082 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.9 t70 -76.7 -38.77 53.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.121 0.486 . . . . 0.0 110.303 179.845 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.0 mt -70.3 -35.66 73.82 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.305 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 19.8 mmtt -72.38 -35.66 68.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.488 179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.7 ttt180 -61.72 -38.13 86.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.404 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 16.9 mm100 -70.21 -42.58 72.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.368 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -70.09 -31.81 69.57 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.495 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -48.88 79.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.976 -0.557 . . . . 0.0 110.536 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -79.18 -35.31 42.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 24.1 mt -62.48 -55.93 22.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.408 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -57.16 -44.08 83.13 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.647 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -55.11 -31.33 61.16 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.778 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -86.43 -34.17 20.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.18 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 42.7 t -67.52 -33.09 60.09 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.213 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.242 179.758 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -61.85 -32.79 73.16 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.439 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.33 -51.61 19.9 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.475 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -69.91 140.92 53.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.9 -1.75 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.7 m -143.07 33.04 1.36 Allowed 'General case' 0 C--N 1.332 -0.192 0 CA-C-O 121.133 0.492 . . . . 0.0 110.428 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 73.22 -164.7 54.91 Favored Glycine 0 CA--C 1.525 0.664 0 N-CA-C 110.73 -0.948 . . . . 0.0 110.73 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.07 66.43 3.9 Favored Glycine 0 CA--C 1.526 0.743 0 N-CA-C 110.742 -0.943 . . . . 0.0 110.742 -179.903 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 p -75.63 -32.83 25.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-O 121.046 0.45 . . . . 0.0 110.246 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 39.0 mt-30 -68.42 -49.83 57.17 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.434 -179.925 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.05 -39.56 94.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.459 179.903 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -67.49 -45.47 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.477 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -64.42 -43.38 94.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.447 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.2 tt0 -61.52 -32.7 72.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.426 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -81.21 -40.08 24.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.493 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 10.1 mt -61.62 -47.6 84.68 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.512 -179.912 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 50.1 mt -64.79 -52.32 55.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.388 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.0 m -59.41 -38.14 79.82 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.745 -179.669 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -70.09 -37.44 75.4 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.41 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -68.55 -35.0 76.81 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.337 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -62.21 -44.79 95.79 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.39 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.3 tp -62.0 -32.56 73.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.469 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.7 mt -70.82 -32.75 69.91 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.478 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 52.4 mtm-85 -62.43 -51.81 66.03 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -61.8 -32.82 73.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.475 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.4 ttt180 -70.88 -43.22 68.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.482 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.5 ttt-85 -69.17 -33.07 72.82 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.458 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -62.54 -37.35 85.76 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.516 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.7 mm-40 -75.17 -39.66 60.12 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.473 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 45.9 mt -62.1 -36.48 81.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -70.07 -32.29 70.31 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.467 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.8 m-70 -61.81 -54.07 47.29 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.565 -179.882 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 34.3 mttt -63.61 -41.58 98.3 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.474 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.0 tp -61.79 -36.65 81.72 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.421 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -83.82 -30.18 26.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.71 -179.869 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 26.6 tp60 -79.21 -65.41 1.0 Allowed 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.034 -0.53 . . . . 0.0 110.76 -179.782 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.6 mm? 61.29 92.01 0.05 Allowed 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.309 -179.756 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.347 0 O-C-N 119.825 -1.797 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.076 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.7 m 60.57 161.91 0.06 Allowed 'General case' 0 N--CA 1.463 0.217 0 CA-C-O 121.105 0.479 . . . . 0.0 110.462 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.98 134.67 8.29 Favored Glycine 0 CA--C 1.525 0.672 0 N-CA-C 110.729 -0.949 . . . . 0.0 110.729 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 93.83 -48.99 2.26 Favored Glycine 0 CA--C 1.525 0.667 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.922 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.4 ttt 61.28 177.01 0.11 Allowed 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.073 0.463 . . . . 0.0 110.361 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.13 -28.66 66.76 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.724 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 13.5 ttp180 -60.13 -48.17 82.86 Favored 'General case' 0 C--N 1.332 -0.154 0 CA-C-O 121.079 0.466 . . . . 0.0 110.687 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.13 -41.86 98.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.413 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 29.1 m-20 -68.01 -32.94 73.68 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.379 179.887 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.2 m-20 -62.16 -46.25 89.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.769 -0.651 . . . . 0.0 110.322 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 44.1 p -62.37 -33.15 74.17 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.368 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 16.5 m-70 -64.13 -38.95 92.91 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.406 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -66.36 -39.03 88.9 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.696 -0.684 . . . . 0.0 110.608 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -60.42 -55.61 31.39 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.633 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -60.33 -40.24 89.95 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.324 179.845 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 16.8 mt -62.8 -74.16 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 115.755 -0.657 . . . . 0.0 109.96 179.706 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -46.41 -31.07 2.43 Favored 'General case' 0 CA--C 1.535 0.376 0 CA-C-N 115.235 -0.893 . . . . 0.0 111.79 -178.189 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -71.75 -36.58 70.46 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.275 179.779 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 36.9 mt -68.78 -47.27 66.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.344 179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.3 mttm -61.77 -41.21 97.41 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.595 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -61.88 -35.01 77.07 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.459 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.18 -46.87 13.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.383 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -63.24 -41.91 99.13 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.36 -50.55 71.12 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.346 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.1 mt -66.03 -33.53 76.0 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.307 179.88 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 9.9 mt -64.84 -57.22 9.44 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.33 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -58.22 -43.38 87.68 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.592 179.885 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.7 tp-100 -55.58 -31.42 62.2 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.826 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -87.93 -33.85 18.33 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.152 179.703 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.6 t -71.01 -33.17 50.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.193 179.798 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmp_? -72.55 -37.44 68.27 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.353 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.72 -53.86 14.0 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.439 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -63.32 98.18 0.15 Allowed 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.347 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.373 0 O-C-N 119.945 -1.722 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.103 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 m 60.87 175.42 0.1 Allowed 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 121.113 0.483 . . . . 0.0 110.497 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.71 77.19 0.69 Allowed Glycine 0 CA--C 1.524 0.651 0 N-CA-C 110.786 -0.926 . . . . 0.0 110.786 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 111.74 -32.17 6.57 Favored Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.781 -0.928 . . . . 0.0 110.781 -179.901 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.9 t -75.17 -31.64 24.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-O 120.973 0.415 . . . . 0.0 110.32 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 -61.05 -39.94 91.74 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.489 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.49 -42.07 53.82 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.96 -0.563 . . . . 0.0 110.428 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.83 -40.89 96.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.406 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -64.25 -33.7 76.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.296 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 tm0? -62.6 -32.78 73.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.39 -42.17 62.44 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.454 -179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 16.5 mt -62.05 -41.25 97.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.454 -179.913 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 20.2 mt -68.05 -55.19 17.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 p -59.66 -34.18 72.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.775 -179.673 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -74.59 -43.01 57.65 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.365 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -66.21 -36.8 83.99 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.428 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -63.78 -37.25 86.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.408 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.53 -44.32 96.65 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.431 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.83 -31.35 71.91 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.543 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 75.1 mtt180 -61.11 -49.54 76.87 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.548 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt -62.21 -42.63 99.48 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.406 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 -66.26 -32.58 74.08 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.501 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 35.7 ttt180 -65.0 -57.27 9.14 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.466 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 9.5 pt-20 -61.09 -31.92 71.59 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.593 -179.822 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 mm-40 -74.7 -33.03 62.34 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.451 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.98 -32.93 72.85 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.457 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.0 tmmm? -77.62 -32.81 53.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 28.5 m-70 -66.35 -39.17 89.01 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.348 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 7.1 mmpt? -71.35 -31.69 67.66 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.579 -179.881 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.3 mt -84.16 -32.63 24.52 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.559 -179.927 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -88.48 -62.4 1.5 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.973 -0.558 . . . . 0.0 110.493 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 14.9 tt0 -61.29 -38.99 88.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.569 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 7.1 mt 61.16 -81.24 0.02 OUTLIER 'General case' 0 C--O 1.232 0.137 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.669 -179.938 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.31 0 O-C-N 119.63 -1.919 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.091 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 5.0 t -99.79 -64.52 1.03 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 121.068 0.461 . . . . 0.0 110.476 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 61.94 162.67 0.24 Allowed Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.801 -0.92 . . . . 0.0 110.801 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.83 31.5 78.47 Favored Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.846 -0.901 . . . . 0.0 110.846 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 3.4 ttt -74.85 -64.9 0.94 Allowed 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.113 0.482 . . . . 0.0 110.345 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 66.1 ttt-85 -78.36 -31.51 48.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.478 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.92 -43.3 98.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.394 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 29.9 mmtt -69.95 -45.27 67.81 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.351 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.3 m-20 -66.54 -31.65 72.51 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.522 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -60.72 -56.37 22.12 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.48 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.6 t -61.64 -32.97 73.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.471 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 18.6 m-70 -62.56 -53.85 48.57 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.482 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 20.2 tm0? -58.23 -31.11 67.05 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.847 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -70.28 -43.96 69.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.458 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -62.4 -47.31 84.68 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.535 -179.873 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.1 mp -58.72 -72.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.441 -179.926 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.11 -29.17 1.42 Allowed 'General case' 0 CA--C 1.535 0.371 0 CA-C-N 115.347 -0.842 . . . . 0.0 111.854 -178.233 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.3 t70 -77.37 -36.21 53.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.134 0.492 . . . . 0.0 110.407 179.882 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -71.93 -40.21 68.9 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.519 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 10.6 mmtp -61.62 -42.97 99.64 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.493 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.6 tpp180 -62.08 -34.61 76.62 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.505 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -53.4 8.68 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.428 179.874 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.22 -32.48 72.26 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.468 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -42.88 94.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.4 tp -67.46 -47.45 70.08 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.424 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 4.8 mp -62.2 -48.08 81.6 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.397 179.916 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -59.14 -44.09 92.05 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.414 179.895 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -56.11 -33.56 65.22 Favored 'General case' 0 N--CA 1.464 0.268 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.726 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 44.0 mt-30 -83.75 -34.03 24.93 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.105 179.558 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.8 t -71.26 -33.17 49.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.636 -0.711 . . . . 0.0 110.106 179.815 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.48 -38.53 91.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.416 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.31 -37.6 74.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.434 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 mt -80.23 -29.88 38.52 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.396 0 O-C-N 119.878 -1.764 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.8 m -72.81 -42.04 64.27 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.053 0.454 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.98 -165.39 38.25 Favored Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.785 -0.926 . . . . 0.0 110.785 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -97.2 58.01 1.19 Allowed Glycine 0 CA--C 1.526 0.753 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.9 p -62.12 -31.23 50.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-O 121.009 0.433 . . . . 0.0 110.427 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -58.4 -42.57 87.43 Favored 'General case' 0 N--CA 1.462 0.141 0 CA-C-N 115.936 -0.574 . . . . 0.0 110.701 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.1 -46.54 77.3 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.166 179.757 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -65.18 -38.28 90.01 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.361 179.806 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -70.72 -33.16 70.56 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.3 179.905 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.1 mt-30 -61.21 -32.52 72.29 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.438 179.851 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mmtp -81.74 -32.39 31.57 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.454 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.5 mt -73.84 -48.33 31.98 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.445 -179.916 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 48.0 mt -62.56 -51.66 69.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.241 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 97.2 p -59.26 -32.14 69.72 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.659 -179.664 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -71.68 -45.82 60.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.341 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -67.45 -36.94 82.19 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.407 179.906 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -62.01 -36.43 81.52 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.38 179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.6 tt -66.62 -35.98 81.49 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.287 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -72.67 -32.24 65.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.425 179.871 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -61.72 -43.4 98.93 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.465 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -68.05 -33.9 75.43 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.04 -34.01 74.53 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.422 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.8 ttt-85 -69.26 -41.46 76.87 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.365 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.78 -35.75 80.82 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.418 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -67.94 -36.26 79.83 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.398 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 57.7 mt -64.1 -43.92 93.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.465 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 -34.66 78.73 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.47 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m-70 -62.69 -32.99 74.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.438 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -79.89 -37.89 33.79 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.6 tt -67.48 -45.33 76.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.377 -179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.25 -31.02 69.28 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.645 -179.925 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -64.36 -71.09 0.19 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.49 -179.858 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.9 mt -132.0 34.31 3.84 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.435 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.369 0 O-C-N 119.817 -1.802 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.09 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 14.7 m -71.59 -36.61 70.9 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 121.033 0.444 . . . . 0.0 110.389 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 107.74 -103.68 1.96 Allowed Glycine 0 CA--C 1.524 0.633 0 N-CA-C 110.791 -0.924 . . . . 0.0 110.791 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -122.61 96.4 0.56 Allowed Glycine 0 CA--C 1.523 0.592 0 N-CA-C 110.832 -0.907 . . . . 0.0 110.832 179.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 43.5 ttp -70.82 -63.69 1.05 Allowed 'General case' 0 C--N 1.331 -0.205 0 CA-C-O 121.088 0.47 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -60.61 -29.08 69.0 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.721 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.34 58.33 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.236 -179.917 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mmtp -63.06 -36.73 84.55 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 10.9 m120 -69.63 -36.29 75.99 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.299 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -61.81 -44.25 97.22 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.509 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 p -62.01 -32.77 73.29 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.421 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 14.3 m-70 -65.24 -40.73 94.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.437 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -66.93 -36.59 82.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.655 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -61.8 -46.23 90.4 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.498 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.58 -39.03 89.7 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.259 179.896 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.431 HD11 HG22 ' B' ' 17' ' ' ILE . 21.1 mt -62.14 -74.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.557 -0.747 . . . . 0.0 109.964 179.676 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -45.5 -29.97 1.3 Allowed 'General case' 0 CA--C 1.534 0.355 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.684 -178.306 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -73.26 -39.94 65.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.193 179.804 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 39.7 mt -64.69 -39.15 93.17 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.317 179.817 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 12.3 mttm -65.95 -32.36 73.81 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.73 -0.668 . . . . 0.0 110.469 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 46.7 ttt85 -62.19 -51.41 67.91 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -66.9 -44.42 80.84 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.425 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.1 m-20 -65.03 -33.71 76.68 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.556 -179.903 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.8 -55.57 28.62 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.529 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mp -62.79 -32.11 73.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.413 -179.872 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 17.3 mt -61.33 -63.0 1.43 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.547 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -58.3 -44.53 88.6 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.56 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.1 tt0 -55.35 -31.85 62.07 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.884 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.8 tp-100 -86.87 -34.65 19.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.019 179.66 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 41.5 t -69.1 -33.23 57.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.662 -0.699 . . . . 0.0 110.136 179.82 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -32.85 73.09 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.416 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.31 -38.56 90.56 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.459 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.0 mm? -87.7 179.19 6.55 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.299 0 O-C-N 119.764 -1.835 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.092 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.6 p -62.16 139.45 58.47 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.144 0.497 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.96 48.26 0.46 Allowed Glycine 0 CA--C 1.526 0.768 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 151.79 47.64 0.02 OUTLIER Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.841 -0.904 . . . . 0.0 110.841 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -88.91 -34.81 7.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-O 121.039 0.447 . . . . 0.0 110.36 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -62.35 -35.05 77.91 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.379 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.25 -46.37 13.78 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.41 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -64.96 -34.22 77.9 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -76.36 -44.55 35.94 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.387 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -62.11 -34.15 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -68.7 -37.63 79.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.371 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.417 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 9.5 mt -62.95 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.45 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.6 mt -66.97 -56.75 12.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.265 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 49.7 m -60.53 -30.9 70.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.731 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -61.4 -58.12 9.48 Favored 'General case' 0 C--O 1.232 0.162 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.507 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -61.41 -31.6 71.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.551 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -64.6 -34.81 79.13 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.324 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.7 mt -67.0 -43.16 83.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.257 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -63.74 -33.43 75.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.297 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -62.76 -40.3 96.84 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.387 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.9 mtmt -62.64 -39.03 92.55 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.4 179.8 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 tpt180 -66.22 -32.79 74.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.432 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.6 ttt-85 -61.78 -44.17 97.4 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.439 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -70.84 -42.36 70.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.385 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 24.1 mt-30 -64.34 -35.24 80.23 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.36 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -62.56 -42.22 99.4 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 mttt -62.68 -33.59 75.38 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.372 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.6 m-70 -67.72 -36.66 81.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.393 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 37.5 mttt -62.45 -45.45 93.03 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.435 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.8 tt -63.52 -45.62 89.79 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.378 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.4 tm-20 -64.19 -53.01 56.1 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.395 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -67.56 -69.91 0.29 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.494 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.6 mt -80.32 107.71 13.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.329 0 O-C-N 119.855 -1.778 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.7 t -141.06 106.07 4.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.123 0.487 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.63 -89.04 0.08 OUTLIER Glycine 0 CA--C 1.526 0.766 0 N-CA-C 110.709 -0.956 . . . . 0.0 110.709 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -100.55 35.23 4.97 Favored Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.0 ptm -62.31 -30.1 70.91 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.931 0.396 . . . . 0.0 110.664 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 36.7 ttt-85 -61.43 -39.98 92.78 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 44.1 mtm-85 -71.64 -44.13 64.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.481 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 18.1 mtpp -63.6 -48.13 78.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.392 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 32.2 m-80 -62.34 -33.69 75.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.455 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.24 -40.38 74.49 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.472 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.2 m -63.0 -36.51 83.79 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.417 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 86.8 m-70 -68.31 -32.88 73.33 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.535 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -63.54 -44.25 94.75 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.452 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -62.25 -46.75 87.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.399 179.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -61.79 -39.78 92.9 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.151 179.867 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.8 mm -61.77 -74.02 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.662 -0.699 . . . . 0.0 109.96 179.748 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -46.68 -29.23 1.78 Allowed 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.129 -0.941 . . . . 0.0 111.652 -178.178 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.98 -36.9 64.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.251 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -69.55 -49.97 49.22 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.435 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 29.2 mttt -61.37 -36.54 80.52 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.532 -179.849 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 3.7 ttt-85 -62.18 -41.6 98.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.406 -179.858 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -72.75 -50.63 23.33 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.466 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -63.46 -31.87 73.16 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.546 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -66.23 0.57 Allowed 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.523 -179.915 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.6 pp -60.44 -30.08 69.42 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.789 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 14.7 mt -61.4 -56.61 18.42 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.477 -179.923 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -58.3 -44.24 88.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.657 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -54.2 -30.72 50.85 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.982 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 mm100 -89.61 -33.59 16.62 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.158 179.792 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 42.3 t -71.01 -33.2 50.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.126 179.91 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 tpt180 -66.35 -38.72 88.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.438 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.81 -67.21 0.8 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.466 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.9 mp -62.2 -65.47 0.68 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.378 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.354 0 O-C-N 119.865 -1.772 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.027 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 19.0 p -160.07 153.0 21.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.087 0.47 . . . . 0.0 110.519 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.09 67.62 0.01 OUTLIER Glycine 0 CA--C 1.525 0.67 0 N-CA-C 110.737 -0.945 . . . . 0.0 110.737 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -165.9 34.25 0.24 Allowed Glycine 0 CA--C 1.524 0.621 0 N-CA-C 110.763 -0.935 . . . . 0.0 110.763 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.3 p -72.34 -32.67 43.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-O 121.062 0.458 . . . . 0.0 110.228 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -62.21 -49.94 73.76 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.467 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.85 -46.41 88.04 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.382 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -64.58 -38.91 92.63 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.487 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -70.95 -34.35 71.37 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.38 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -62.04 -32.82 73.36 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.46 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.6 mtmm -78.65 -38.81 38.7 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.519 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 4.6 mt -61.62 -43.01 99.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.531 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 15.6 mt -63.9 -55.44 22.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.263 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.5 m -60.43 -33.68 72.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.932 -0.577 . . . . 0.0 110.648 -179.666 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -67.5 -35.98 80.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.3 tm-20 -66.82 -39.17 87.59 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.462 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -62.34 -40.24 95.73 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.51 -33.07 74.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.291 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 mt -68.66 -36.54 78.71 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 45.1 mtm180 -61.92 -37.61 85.31 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.3 mttt -77.61 -31.31 52.83 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.465 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -60.95 -57.56 12.14 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 115.967 -0.56 . . . . 0.0 110.558 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -31.5 71.28 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.626 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -62.07 -41.35 98.08 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.271 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.6 tt0 -79.37 -32.95 43.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.36 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 17.2 mt -62.88 -54.25 41.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -32.6 72.23 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.481 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -63.22 -33.09 74.74 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.338 179.913 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 28.2 mttt -72.19 -35.7 69.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.35 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.5 tp -62.04 -53.11 60.13 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.433 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -61.76 -31.04 71.2 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.562 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -63.19 -40.8 98.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.391 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -84.18 85.53 7.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.267 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.339 0 O-C-N 119.868 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.112 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 67.9 m -69.75 -52.44 25.34 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 121.065 0.459 . . . . 0.0 110.391 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 163.49 -111.48 0.47 Allowed Glycine 0 CA--C 1.525 0.71 0 N-CA-C 110.7 -0.96 . . . . 0.0 110.7 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -146.01 34.27 1.44 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.731 -0.948 . . . . 0.0 110.731 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.78 -32.52 71.84 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.083 0.468 . . . . 0.0 110.651 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 9.1 ttm180 -69.85 -33.16 71.9 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.506 179.926 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 42.1 mtt180 -63.18 -54.31 39.64 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.403 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -62.41 -44.04 97.38 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.381 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -66.79 -31.65 72.42 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -60.96 -46.09 92.1 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.525 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.5 p -63.47 -33.43 75.56 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.364 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.0 m-70 -66.79 -36.76 83.13 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.497 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -70.19 -33.79 72.15 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.529 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.54 -54.01 50.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.651 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t70 -62.2 -41.1 98.05 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.34 179.787 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 12.6 mt -62.14 -70.1 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.073 179.852 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.49 -37.72 5.54 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.353 -0.839 . . . . 0.0 111.707 -178.112 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -64.51 -39.05 93.05 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.306 0.574 . . . . 0.0 109.844 179.575 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -75.57 -35.41 60.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.115 179.657 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -73.27 -38.4 65.94 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.502 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.4 mtp180 -61.71 -42.14 98.54 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.473 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.33 -32.46 72.59 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.43 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -80.81 -31.66 35.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.516 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.86 -42.24 97.49 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.592 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.1 mt -78.56 -32.55 47.87 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.454 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 15.0 mt -62.53 -56.37 18.59 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.365 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.56 -31.28 70.4 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.794 -179.865 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 34.5 mt-30 -60.08 -36.19 76.84 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.489 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -84.53 -36.53 22.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 38.4 t -62.75 -36.07 73.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.129 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 mmt180 -66.34 -40.23 89.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.419 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.42 -33.7 67.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.394 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.2 mp -115.06 91.64 3.68 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.39 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.335 0 O-C-N 119.756 -1.84 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.144 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 10.4 m -71.29 158.96 35.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.029 0.442 . . . . 0.0 110.474 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.05 78.03 0.15 Allowed Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.746 -0.942 . . . . 0.0 110.746 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 160.63 -57.16 0.31 Allowed Glycine 0 CA--C 1.526 0.719 0 N-CA-C 110.684 -0.966 . . . . 0.0 110.684 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.5 p -62.02 -32.33 54.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.073 0.463 . . . . 0.0 110.257 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 -61.72 -42.8 99.43 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.53 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.54 -44.53 96.89 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.486 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -71.85 -32.93 68.01 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.375 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -71.55 -40.78 69.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -32.0 72.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.394 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.3 tptt -72.19 -32.73 67.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.51 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 2.0 mt -72.15 -39.15 68.95 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.526 -179.935 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 37.8 mt -64.16 -53.01 48.82 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.286 179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.0 p -59.65 -32.17 70.2 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.582 -179.777 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -64.91 -35.56 81.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.265 179.834 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 39.1 tt0 -70.27 -42.72 71.76 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.328 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.4 t0 -62.34 -39.75 94.11 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.334 179.875 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tt -62.79 -37.75 87.94 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.279 179.849 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.5 mt -63.05 -33.95 76.53 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.689 -0.687 . . . . 0.0 110.182 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.0 mtt85 -64.77 -37.05 86.3 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.166 179.889 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -62.4 -41.92 99.04 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.304 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.5 tpt180 -62.71 -34.99 78.3 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.282 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -62.88 -53.43 54.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.323 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -67.29 -35.79 80.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.331 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 -61.4 -39.44 90.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.426 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.5 mt -62.75 -51.31 67.65 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.354 179.784 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 42.1 tttm -62.87 -38.78 92.25 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.253 179.904 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.0 m-70 -66.02 -32.32 73.73 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.508 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.4 tptm -63.5 -37.87 88.95 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.44 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 8.6 tp -74.42 -52.22 12.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.541 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -99.17 38.0 1.47 Allowed 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.539 -179.919 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 -61.06 -30.39 70.3 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.651 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 22.0 mt -147.41 30.88 0.91 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.365 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.303 -1.421 0 O-C-N 119.89 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 18.5 p -144.73 32.97 1.14 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.071 0.462 . . . . 0.0 110.416 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 125.42 171.06 13.17 Favored Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.11 102.1 0.44 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.79 -0.924 . . . . 0.0 110.79 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 73.3 mtm -79.57 -62.85 1.56 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-O 121.076 0.465 . . . . 0.0 110.36 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 21.3 ttt85 -62.37 -32.88 73.75 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.445 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.3 -54.07 42.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tttp -62.12 -34.68 76.8 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.434 179.9 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.7 m-80 -67.6 -35.26 78.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.462 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -69.49 -37.64 77.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.3 p -69.33 -35.93 76.42 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.445 -179.887 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 50.4 m-70 -62.47 -35.1 78.27 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.384 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -70.41 -36.18 73.88 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.609 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -61.79 -54.45 42.09 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.552 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -61.38 -38.97 88.97 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.198 179.786 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 15.3 mt -62.51 -72.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.888 179.669 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -47.73 -28.48 2.5 Favored 'General case' 0 CA--C 1.534 0.363 0 CA-C-N 115.128 -0.942 . . . . 0.0 111.725 -178.134 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -76.43 -31.64 57.99 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.549 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -74.13 -34.61 63.96 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.352 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.8 mttp -69.61 -47.53 63.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.548 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ptt180 -59.11 -32.09 69.51 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.626 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 55.0 tp60 -77.83 -46.45 21.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.206 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -63.22 -33.42 75.45 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.376 179.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.67 -32.92 73.09 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.401 179.883 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -37.97 68.85 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.486 179.877 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 92.2 mt -63.6 -50.67 68.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.368 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -60.46 -31.45 70.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.679 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -59.6 -47.36 85.89 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.517 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -69.47 -33.57 73.09 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.289 179.728 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 39.0 t -69.68 -34.31 60.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.151 179.897 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.2 ttm180 -67.5 -32.2 72.86 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.468 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.88 32.95 2.71 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.445 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 14.9 mt -144.87 92.63 2.3 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.403 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.329 0 O-C-N 119.977 -1.702 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.3 m -149.77 -69.03 0.2 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.112 0.482 . . . . 0.0 110.407 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -106.72 -102.28 2.79 Favored Glycine 0 CA--C 1.525 0.699 0 N-CA-C 110.719 -0.952 . . . . 0.0 110.719 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -128.11 58.59 0.7 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.685 -0.966 . . . . 0.0 110.685 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -75.86 -32.6 24.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-O 121.071 0.462 . . . . 0.0 110.334 -179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -61.55 -34.14 75.06 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.53 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.19 -45.16 20.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.461 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -62.42 -33.37 74.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.351 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -78.01 -32.02 50.86 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.45 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -60.2 -35.17 74.79 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.587 -179.865 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -81.83 -29.65 32.51 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.649 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.0 mt -75.73 -43.93 44.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.391 179.904 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.1 mt -62.48 -49.96 81.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.346 179.797 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.3 t -57.52 -37.9 73.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.85 -179.541 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -65.62 -43.18 90.35 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.257 179.79 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -61.79 -39.7 92.65 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.24 179.865 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 27.6 t70 -60.97 -33.84 73.83 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.338 179.897 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 8.9 tt -62.67 -45.16 94.09 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.751 -0.659 . . . . 0.0 110.011 179.804 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.1 mt -72.92 -33.9 66.25 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.679 -0.692 . . . . 0.0 110.196 179.688 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -64.25 -44.22 92.46 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.242 179.886 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.9 tmmm? -62.27 -34.36 76.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.389 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 54.5 ttt180 -70.37 -33.52 71.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.392 179.695 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 ttp85 -65.47 -55.52 17.48 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.369 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -61.56 -31.81 71.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.569 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.6 tt0 -66.73 -40.71 88.47 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.8 mt -65.16 -39.04 92.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.42 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.7 tmtt? -69.4 -38.86 78.15 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.806 -0.633 . . . . 0.0 110.429 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 34.3 m-70 -64.86 -39.77 94.09 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.386 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.7 ttpp -61.35 -51.39 69.01 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.544 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.1 tt -61.26 -36.55 80.31 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.436 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -60.13 -54.63 43.65 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.631 -179.87 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -99.98 32.31 2.98 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.544 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? 59.72 165.21 0.06 Allowed 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.644 179.918 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.886 -1.759 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.023 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 8.7 t -108.95 -47.14 3.49 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-O 121.017 0.437 . . . . 0.0 110.428 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 111.09 -36.48 4.2 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.778 -0.929 . . . . 0.0 110.778 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.45 -32.52 54.85 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.692 -0.963 . . . . 0.0 110.692 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 29.0 ttp -61.95 -56.53 18.26 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.073 0.463 . . . . 0.0 110.442 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.24 -33.09 75.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.478 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -68.46 -54.66 15.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.412 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -41.32 98.0 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.38 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -62.85 -35.23 79.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.434 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -63.19 -43.7 97.43 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.481 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 52.2 p -64.78 -33.02 75.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 40.7 m-70 -64.54 -36.47 84.33 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.364 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.3 mt-30 -69.79 -40.88 75.73 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.5 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -62.57 -41.86 99.2 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.521 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.2 -39.59 90.78 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 21.4 mt -61.66 -75.03 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.782 -0.645 . . . . 0.0 109.978 179.678 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.91 -29.69 1.48 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 115.229 -0.896 . . . . 0.0 111.704 -178.381 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.83 -39.9 66.2 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.125 179.669 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.2 mt -65.93 -41.12 91.75 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.236 179.774 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -61.75 -33.39 73.98 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 -63.63 -55.14 25.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.527 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.73 -43.65 98.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.403 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 -61.88 -34.49 76.11 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.22 -32.66 73.86 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.423 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.9 mm? -69.94 -40.23 75.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.235 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -62.49 -54.33 41.56 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.343 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -58.55 -43.99 89.51 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.622 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.2 tp-100 -54.36 -40.01 67.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.862 -179.824 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 40.7 mm-40 -75.92 -33.66 59.89 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.12 179.463 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.3 t -71.59 -32.79 46.95 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.685 -0.688 . . . . 0.0 110.211 179.777 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.71 -36.6 76.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.368 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.3 -35.52 79.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.377 -179.898 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mm? -91.54 -66.53 0.92 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.867 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 -0.008 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.4 m 63.58 -79.38 0.03 OUTLIER 'General case' 0 N--CA 1.464 0.245 0 O-C-N 123.398 0.437 . . . . 0.0 110.691 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 87.1 122.74 1.6 Allowed Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 60.27 30.83 71.86 Favored Glycine 0 CA--C 1.525 0.677 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.5 p -75.71 -33.9 27.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.043 0.449 . . . . 0.0 110.273 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -69.52 -32.73 71.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.481 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.59 -55.09 12.76 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.464 -179.934 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -61.3 -31.54 71.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.704 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -61.16 -57.3 13.05 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.621 -179.854 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -61.05 -30.56 70.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.707 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -32.37 53.7 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.488 -179.897 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.414 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 20.6 mt -73.72 -42.51 61.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.544 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.1 mt -63.3 -51.1 75.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 41.8 t -58.08 -44.48 87.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.754 -179.443 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -67.68 -46.75 71.41 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.247 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 -62.49 -32.65 73.59 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.36 179.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -61.71 -40.14 93.98 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.389 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.0 tt -62.62 -50.96 69.16 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.185 179.784 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -63.58 -32.63 74.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.274 179.748 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.5 mtp180 -61.72 -35.13 77.17 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.37 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -68.61 -43.67 75.91 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.388 179.744 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -44.02 82.71 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.218 179.828 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -60.64 -35.55 76.47 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.501 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -61.5 -45.77 92.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.595 -179.831 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -61.16 -43.7 98.47 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.499 -179.856 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 48.1 mt -66.94 -32.43 73.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.551 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.4 ttmt -80.54 -32.62 36.7 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.471 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.7 m-70 -61.76 -31.93 72.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.548 -179.879 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.7 ttmm -83.82 -47.57 10.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 -179.813 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.35 -44.98 85.98 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.443 -179.833 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -61.82 -31.7 71.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.631 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -60.99 -31.93 71.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.593 -179.888 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 mt 61.2 -81.38 0.02 OUTLIER 'General case' 0 N--CA 1.462 0.146 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.61 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 119.783 -1.823 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 15.2 p -128.44 71.26 1.39 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.273 0.559 . . . . 0.0 110.411 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -87.47 92.65 1.82 Allowed Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.81 -0.916 . . . . 0.0 110.81 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 128.13 -40.94 1.65 Allowed Glycine 0 CA--C 1.525 0.715 0 N-CA-C 110.608 -0.997 . . . . 0.0 110.608 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 39.8 mtm -62.09 -31.57 72.03 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.979 0.419 . . . . 0.0 110.474 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -37.5 82.71 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.59 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 25.0 mtt-85 -72.06 -33.28 67.83 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.369 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -74.32 -41.04 61.77 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.383 -179.921 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 13.4 m-80 -72.29 -35.9 68.81 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -62.26 -37.06 84.02 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.3 m -73.32 -30.29 63.26 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.51 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.414 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 21.0 m-70 -59.6 -47.68 84.64 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.626 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -65.67 -48.74 71.08 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.509 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 -61.68 -44.58 96.68 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.43 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -60.97 -39.26 88.88 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.368 179.845 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 19.0 mt -62.28 -75.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.037 179.708 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.82 -32.58 2.65 Favored 'General case' 0 CA--C 1.534 0.344 0 CA-C-N 115.194 -0.912 . . . . 0.0 111.784 -178.326 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.1 t70 -70.26 -37.74 74.95 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.251 179.762 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 12.0 mt -62.13 -60.22 3.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.413 179.851 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.7 mmtm -57.3 -31.24 65.46 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.918 -179.839 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 4.0 mmm180 -63.71 -64.91 0.77 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.686 -179.754 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -27.27 66.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.07 -179.688 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -64.85 -32.79 74.65 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.032 0.444 . . . . 0.0 110.344 179.877 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.21 -47.19 37.0 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.126 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mp -69.36 -33.94 73.83 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.316 179.777 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 15.1 mt -62.62 -46.44 88.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.293 179.822 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.67 -44.46 85.74 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.566 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -56.58 -36.65 69.6 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.683 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -81.4 -36.34 29.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.189 179.66 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 49.1 t -69.14 -31.88 51.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.244 179.81 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.2 tpt180 -60.71 -33.73 73.31 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.73 -179.898 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.99 -70.3 0.74 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.655 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 60.8 mt 61.0 100.4 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.451 -179.883 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.374 0 O-C-N 119.744 -1.847 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.054 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.2 m -100.91 -63.53 1.13 Allowed 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.068 0.461 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.83 93.0 0.47 Allowed Glycine 0 CA--C 1.523 0.583 0 N-CA-C 110.71 -0.956 . . . . 0.0 110.71 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 109.05 -43.95 1.6 Allowed Glycine 0 CA--C 1.524 0.654 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.919 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.9 t -70.49 -35.04 60.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-O 121.094 0.473 . . . . 0.0 110.318 179.85 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -67.9 -34.63 77.01 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.37 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.47 -40.7 76.96 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.371 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -74.08 -33.68 63.74 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.482 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -64.53 -50.48 67.17 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 30.5 tt0 -62.31 -32.82 73.62 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.2 tttm -67.8 -37.68 82.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.393 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.1 mt -65.05 -39.29 93.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.432 -179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.438 HG22 HD11 ' A' ' 14' ' ' ILE . 67.1 mt -67.98 -55.72 15.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.207 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.331 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.6 p -59.68 -33.25 71.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.628 -179.761 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.66 -47.69 52.6 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -66.56 -36.33 82.41 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.347 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -60.33 -31.71 70.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.671 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.2 tt -73.77 -37.09 65.11 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.439 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.2 mt -67.37 -47.56 70.03 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.396 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.6 ptm180 -60.94 -31.64 71.18 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.666 -179.884 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 28.6 tttm -64.92 -41.48 95.51 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.456 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.3 ttt85 -65.96 -32.69 74.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.452 179.892 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 11.8 ttt-85 -62.13 -41.16 97.99 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.59 -35.79 77.83 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.395 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -74.44 -35.18 63.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.404 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.7 mt -63.79 -37.31 86.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.435 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -68.6 -41.24 79.87 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.3 m-70 -63.41 -36.39 83.58 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.436 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.9 tptt -63.62 -36.27 83.27 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.47 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.9 mt -72.48 -39.56 67.6 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.524 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 37.8 mm-40 -69.13 -36.71 77.76 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.455 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.4 mt-30 -77.88 -47.02 19.73 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.394 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 84.6 mt -111.89 87.67 2.62 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.452 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.315 0 O-C-N 119.845 -1.784 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 57.4 m -127.19 -50.9 1.42 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.453 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.23 -103.53 0.21 Allowed Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.2 -32.61 84.74 Favored Glycine 0 CA--C 1.525 0.669 0 N-CA-C 110.772 -0.931 . . . . 0.0 110.772 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 19.4 mtt 61.15 -177.84 0.11 Allowed 'General case' 0 C--N 1.331 -0.204 0 CA-C-O 121.112 0.482 . . . . 0.0 110.566 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 35.3 mtt180 -62.08 -27.9 69.24 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.858 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 7.2 mmp_? -58.24 -50.32 73.98 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.818 -179.763 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -67.0 -35.41 79.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.921 -0.582 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 48.9 m-20 -61.35 -39.54 90.99 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.537 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -65.84 -53.11 44.24 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 72.2 p -66.2 -31.15 71.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.624 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -60.51 -38.04 83.08 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.56 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -72.22 -36.92 69.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.439 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -64.81 -51.12 63.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.446 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -60.45 -40.59 91.72 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.42 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 19.6 mt -62.21 -74.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.69 -0.686 . . . . 0.0 109.971 179.689 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.86 -29.68 1.45 Allowed 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.174 -0.921 . . . . 0.0 111.857 -178.256 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.2 t70 -73.96 -37.92 64.35 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.267 179.93 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.5 mt -66.6 -40.54 88.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.381 179.866 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -61.8 -36.53 81.37 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.452 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 44.1 ttt180 -62.0 -53.07 60.74 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.529 -179.858 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -63.89 -51.56 63.98 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.51 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.04 -30.97 70.63 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.619 -179.877 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.29 -45.82 92.0 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.742 -179.882 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mp -73.11 -31.52 64.37 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.673 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 94.1 mt -67.06 -58.5 4.79 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.593 -179.836 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.45 -33.36 69.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.933 -179.74 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -61.4 -32.64 72.58 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.452 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -94.34 -40.32 10.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 40.5 t -62.25 -33.02 56.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.201 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.268 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 43.7 ttt85 -60.78 -32.05 71.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.52 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.24 -32.86 74.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.462 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.1 mm? -96.84 103.13 15.02 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.334 179.897 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 119.809 -1.807 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.061 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 69.4 m 60.61 102.75 0.02 OUTLIER 'General case' 0 C--N 1.333 -0.143 0 CA-C-O 121.138 0.494 . . . . 0.0 110.473 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -122.73 55.1 0.69 Allowed Glycine 0 CA--C 1.525 0.672 0 N-CA-C 110.804 -0.918 . . . . 0.0 110.804 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.85 85.81 0.06 OUTLIER Glycine 0 CA--C 1.525 0.667 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.898 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -75.33 -32.64 26.14 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-O 121.062 0.458 . . . . 0.0 110.309 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 -62.22 -38.71 90.25 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.366 -179.946 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.18 -34.45 49.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.46 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -74.94 -32.72 61.82 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.327 -179.944 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 23.5 tt0 -70.11 -46.28 65.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.536 -179.917 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 15.6 pt20 -60.88 -31.21 70.69 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.699 -179.943 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.4 tptt -77.19 -33.69 56.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.534 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.9 mt -72.87 -42.32 63.8 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.556 -179.921 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 13.8 mt -64.16 -54.76 27.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.382 -179.898 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -59.31 -35.51 73.93 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.726 -179.598 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -68.02 -43.36 78.97 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.345 179.919 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -66.76 -35.9 81.18 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.346 179.844 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -66.19 -35.77 81.33 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.241 179.933 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -61.82 -44.51 96.71 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.357 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.75 -36.96 82.53 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.362 179.934 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 87.6 mtt180 -62.3 -33.22 74.25 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.363 179.886 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -64.99 -45.86 83.88 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.255 179.856 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.1 ttt85 -62.19 -36.24 81.3 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.714 -0.675 . . . . 0.0 110.298 179.9 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.4 ' NH2' ' ND2' ' B' ' 24' ' ' ASN . 5.1 ttm105 -63.82 -34.17 77.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.226 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.58 -35.95 82.34 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.168 179.89 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -78.38 -32.6 48.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.371 179.782 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.1 mt -62.13 -55.69 26.26 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.449 179.897 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.407 ' HE3' ' CD2' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -60.65 -29.58 69.35 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.691 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.407 ' CD2' ' HE3' ' A' ' 28' ' ' LYS . 3.1 m-70 -60.94 -44.94 96.53 Favored 'General case' 0 C--N 1.333 -0.141 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.426 179.891 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -63.21 -37.38 87.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.418 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 tt -75.07 -41.8 58.21 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.385 179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -61.64 -30.2 70.56 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.591 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -98.15 38.56 1.31 Allowed 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.519 -179.881 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 11.4 mt -128.67 119.15 24.13 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.401 179.944 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.306 0 O-C-N 119.864 -1.773 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.113 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.4 m -154.17 115.07 4.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.067 0.46 . . . . 0.0 110.403 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -124.07 -109.32 1.86 Allowed Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.789 -0.924 . . . . 0.0 110.789 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.04 65.2 2.29 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.696 -0.962 . . . . 0.0 110.696 -179.973 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.2 -52.11 9.81 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 121.067 0.46 . . . . 0.0 110.338 -179.844 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 5.1 mmt180 -73.52 -32.1 64.05 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.54 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 17.9 mtt180 -61.46 -49.46 76.71 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.494 -179.885 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 46.2 mttm -61.72 -42.57 99.12 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.53 -179.938 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 39.0 m-80 -71.7 -30.33 65.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.657 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -60.44 -54.62 43.43 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.617 -179.86 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.3 t -60.66 -32.7 71.88 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.639 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 28.7 m-70 -64.72 -52.83 55.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.504 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -62.14 -34.43 76.36 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.591 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -60.55 -54.38 46.17 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.599 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -61.59 -40.12 93.65 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.246 179.825 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.8 mt -62.19 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.012 179.755 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -45.02 -30.21 1.0 Allowed 'General case' 0 CA--C 1.535 0.379 0 CA-C-N 115.207 -0.906 . . . . 0.0 111.832 -178.275 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -74.47 -40.38 61.91 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.991 -0.55 . . . . 0.0 110.159 179.691 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 29.3 mt -65.45 -46.28 80.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.151 179.681 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.6 tptp -58.01 -36.13 72.24 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.73 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.45 -34.27 76.86 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.165 179.822 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.2 mm100 -70.63 -56.53 6.26 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.692 -0.686 . . . . 0.0 110.557 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . 0.4 ' ND2' ' NH2' ' A' ' 24' ' ' ARG . 36.1 m-20 -61.4 -32.46 72.4 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.496 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -54.05 48.69 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.558 -179.951 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.07 -32.96 71.3 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.494 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.4 mt -67.15 -47.75 70.11 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.396 179.936 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -66.98 -45.93 76.15 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.399 179.969 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 38.3 tt0 -59.51 -22.33 61.48 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.745 -0.662 . . . . 0.0 111.156 -179.913 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -99.43 -46.27 5.55 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-O 120.978 0.418 . . . . 0.0 110.991 -179.659 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 2.8 p -54.67 -33.5 27.6 Favored 'Isoleucine or valine' 0 CA--C 1.538 0.494 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.426 -179.217 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 25.4 ptt180 -61.29 -31.56 71.39 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.567 -179.899 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.89 -36.35 72.71 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp -85.4 141.26 30.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.398 179.941 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.354 0 O-C-N 119.911 -1.743 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 53.2 m -120.89 33.9 5.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.106 0.479 . . . . 0.0 110.366 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.84 -143.72 17.28 Favored Glycine 0 CA--C 1.525 0.657 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -82.77 71.8 2.94 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.91 -46.36 40.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-O 121.067 0.46 . . . . 0.0 110.285 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -61.36 -31.48 71.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.538 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.07 -50.0 57.81 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -69.89 -32.9 71.48 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.441 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 tt0 -72.73 -39.3 67.02 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.88 -32.29 72.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.486 -179.948 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -78.08 -33.07 50.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 28.1 mt -73.63 -46.51 46.42 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.517 -179.884 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 35.4 mt -62.75 -51.11 76.12 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.367 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.1 m -58.73 -36.72 74.76 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.748 -179.713 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.1 -45.56 66.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.294 179.89 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 tt0 -62.4 -34.94 77.73 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.316 179.932 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -62.39 -36.66 82.99 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.349 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 mt -62.68 -49.91 73.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.212 179.864 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.5 mt -64.45 -33.03 74.93 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.325 179.851 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 53.9 mtp180 -61.98 -42.32 99.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.38 179.938 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.36 -37.03 84.11 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.38 179.902 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.3 tpt180 -69.63 -33.01 72.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.375 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 33.0 ttt180 -67.13 -46.89 72.74 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.44 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -62.06 -42.12 98.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.4 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -64.43 -44.16 92.05 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.344 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 35.0 mt -63.05 -36.57 84.01 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.44 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.9 ttpt -63.81 -38.28 90.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.396 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 80.3 m-70 -62.95 -33.64 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.419 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 18.0 ttpt -72.81 -39.05 66.97 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.355 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 14.9 mt -66.15 -38.94 89.36 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.446 179.985 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -65.92 -57.78 7.06 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.403 -179.885 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -66.76 -61.76 1.8 Allowed 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.422 179.976 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.8 mp -115.1 87.25 2.62 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 -179.941 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.39 0 O-C-N 119.896 -1.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 35.6 m -65.05 -59.75 3.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.089 0.471 . . . . 0.0 110.396 . . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.8 67.97 0.72 Allowed Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 131.87 -57.96 0.71 Allowed Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.718 -0.953 . . . . 0.0 110.718 179.928 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -67.29 -46.16 74.43 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.148 0.499 . . . . 0.0 110.446 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 33.3 ttt180 -66.59 -32.49 73.86 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.4 -179.954 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.5 mmt180 -61.93 -41.31 97.8 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.392 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -64.18 -49.43 72.09 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.478 -179.979 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.6 m-20 -61.26 -41.58 97.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.449 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.18 -48.69 78.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.288 179.929 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.4 m -63.19 -32.32 73.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.373 179.796 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 20.9 m-70 -61.59 -48.2 82.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.392 -179.983 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 -59.36 -31.54 69.3 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.762 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -71.63 -40.9 69.44 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.462 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.51 -45.89 92.31 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.505 -179.886 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -58.91 -73.75 0.06 OUTLIER 'Isoleucine or valine' 0 CA--C 1.532 0.25 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.242 179.986 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.83 -29.39 1.34 Allowed 'General case' 0 CA--C 1.533 0.289 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.887 -178.44 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -78.59 -36.95 43.58 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.282 179.809 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -66.02 -44.1 85.69 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.967 -0.561 . . . . 0.0 110.347 -179.993 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 32.7 mttm -62.3 -48.97 77.54 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.534 -179.807 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 ttp180 -62.25 -34.62 76.88 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.516 -179.83 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 62.3 tp60 -75.84 -51.46 12.5 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.475 -179.936 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -62.32 -34.59 76.92 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.5 -179.895 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.86 -44.9 68.88 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.498 -179.922 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.5 tt -68.93 -33.18 73.32 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.508 -179.968 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 24.7 mt -62.06 -53.04 61.14 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.529 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -57.19 -44.14 83.33 Favored 'General case' 0 N--CA 1.464 0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.714 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tp-100 -54.92 -31.75 60.48 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.8 179.96 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -84.3 -33.84 23.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.126 179.6 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 42.6 t -63.7 -35.25 72.25 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.13 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.09 -33.1 75.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.426 179.903 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.65 -56.26 5.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -66.81 92.79 0.23 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.408 179.91 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.854 -1.779 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.119 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.8 m 60.82 85.11 0.12 Allowed 'General case' 0 C--N 1.331 -0.197 0 CA-C-O 120.97 0.415 . . . . 0.0 110.461 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -124.76 104.62 0.8 Allowed Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.876 -0.89 . . . . 0.0 110.876 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.3 31.84 82.11 Favored Glycine 0 CA--C 1.525 0.678 0 N-CA-C 110.826 -0.91 . . . . 0.0 110.826 179.868 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 22.0 t -85.19 -43.5 16.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.061 0.458 . . . . 0.0 110.19 179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 pt20 -61.42 -30.39 70.54 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.564 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.89 -41.76 28.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.987 -0.552 . . . . 0.0 110.491 179.927 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -64.74 -32.67 74.46 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.488 -179.913 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -72.05 -35.34 69.29 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.511 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -65.11 -41.5 94.84 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.466 -179.925 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 ttmm -73.92 -32.78 63.69 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.39 -179.865 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.4 mt -62.7 -46.17 89.37 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.417 -179.889 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 14.8 mt -61.99 -52.9 54.97 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.448 -179.773 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m -56.95 -30.65 64.24 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.944 -179.537 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -69.76 -57.46 5.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.331 179.909 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -61.27 -32.24 72.06 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.437 179.932 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.9 t70 -61.2 -35.19 76.51 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.578 -179.902 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 13.4 mt -73.61 -29.08 62.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.811 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.2 mt -81.77 -45.22 15.92 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.992 -179.675 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 13.7 ptt180 -59.3 -31.94 69.59 Favored 'General case' 0 C--O 1.233 0.212 0 CA-C-O 121.09 0.471 . . . . 0.0 110.625 -179.582 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.6 tmtp? -76.38 -34.74 58.87 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.417 0.627 . . . . 0.0 109.542 179.222 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.3 -54.6 43.83 Favored 'General case' 0 C--N 1.334 -0.106 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.348 179.694 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.443 ' CZ ' ' HB3' ' A' ' 24' ' ' ARG . 5.9 ptp180 -60.11 -27.15 66.79 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.592 179.847 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -59.79 -34.88 73.61 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 121.367 0.603 . . . . 0.0 109.587 178.927 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.1 tt0 -85.84 -35.64 20.51 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.438 -0.801 . . . . 0.0 109.909 179.106 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 61.7 mt -60.91 -40.8 94.52 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.016 179.473 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.0 mmtp -74.12 -32.19 63.08 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.488 -0.778 . . . . 0.0 110.267 179.934 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.9 m-70 -57.95 -27.67 63.61 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.896 179.868 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -93.62 -51.3 5.0 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-O 121.103 0.477 . . . . 0.0 110.48 179.864 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.5 tt -62.33 -51.96 65.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.675 -179.845 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -59.54 -27.44 66.21 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.084 -179.855 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.56 -32.61 69.07 Favored 'General case' 0 N--CA 1.462 0.161 0 CA-C-O 121.08 0.467 . . . . 0.0 110.625 -179.887 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 10.4 mt -108.42 -23.86 11.69 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.364 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.363 0 O-C-N 119.815 -1.803 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.109 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t 60.71 81.72 0.18 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.112 0.482 . . . . 0.0 110.521 . . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.64 -94.91 0.36 Allowed Glycine 0 CA--C 1.526 0.777 0 N-CA-C 110.675 -0.97 . . . . 0.0 110.675 -179.904 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -99.11 30.76 9.21 Favored Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.947 -0.861 . . . . 0.0 110.947 -179.993 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -72.17 -32.68 67.07 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-O 121.056 0.455 . . . . 0.0 110.362 179.948 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 38.0 ttt180 -62.91 -33.83 76.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.282 179.903 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 42.1 mtp180 -72.37 -40.57 67.18 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.311 179.825 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.9 mttp -65.4 -32.39 74.0 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.46 179.916 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -74.06 -36.56 64.36 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.365 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.72 -49.46 74.98 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.335 179.929 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.4 t -61.68 -32.83 73.04 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.487 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 10.3 m-70 -61.43 -38.1 85.91 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.527 179.86 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -71.5 -44.63 64.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.242 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -62.39 -40.62 97.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.4 179.824 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -61.88 -40.81 96.68 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.255 179.674 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 6.0 mm -59.05 -70.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.084 179.725 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.38 -31.39 1.63 Allowed 'General case' 0 CA--C 1.533 0.322 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.728 -178.22 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.6 t0 -71.44 -41.33 69.61 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.296 0.569 . . . . 0.0 109.946 179.576 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . 0.409 ' O ' ' NH2' ' A' ' 24' ' ' ARG . 52.5 mt -70.64 -70.2 0.32 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.478 -0.783 . . . . 0.0 110.103 179.506 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 19.5 mttt -43.52 -29.78 0.5 Allowed 'General case' 0 N--CA 1.473 0.69 0 CA-C-N 115.778 -0.646 . . . . 0.0 112.281 -179.746 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 64.6 ttp85 -86.25 -35.29 20.07 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.983 0.421 . . . . 0.0 110.783 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 72.4 tp60 -71.2 -35.2 71.47 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.834 -179.712 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 20.1 m-20 -78.89 -32.68 45.94 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 121.109 0.481 . . . . 0.0 110.285 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.06 -32.88 73.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 179.862 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 mt -82.76 -35.05 26.91 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.337 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 82.7 mt -71.41 -52.99 15.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.353 -179.989 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -57.61 -44.24 85.33 Favored 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 115.894 -0.593 . . . . 0.0 110.699 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 30.0 tt0 -56.84 -32.8 66.13 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.664 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -84.88 -34.72 22.53 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.014 179.698 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.8 t -70.52 -32.9 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.14 179.68 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.3 mmt85 -63.34 -40.44 97.31 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.385 179.889 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.42 -34.48 76.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.408 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.3 mp -100.77 23.81 10.01 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.455 -179.981 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.379 0 O-C-N 119.895 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.131 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 71.3 m -120.09 168.55 11.08 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.056 0.455 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.45 83.57 0.36 Allowed Glycine 0 CA--C 1.525 0.677 0 N-CA-C 110.797 -0.921 . . . . 0.0 110.797 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 124.54 -35.53 3.16 Favored Glycine 0 CA--C 1.525 0.663 0 N-CA-C 110.915 -0.874 . . . . 0.0 110.915 -179.924 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -72.51 -36.44 54.17 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-O 121.053 0.454 . . . . 0.0 110.273 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -68.4 -32.83 73.17 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.444 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.54 -42.1 68.33 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.513 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -75.83 -35.0 60.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.428 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -63.6 -53.23 54.85 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.369 -179.951 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.0 tt0 -61.48 -32.09 72.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.524 -179.956 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.3 tttp -71.62 -43.09 66.8 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.494 -179.859 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 11.0 mt -61.27 -32.69 72.52 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.527 -179.847 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.0 mt -75.36 -56.59 8.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.337 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.6 m -59.97 -35.32 74.74 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.694 -179.734 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -64.97 -40.03 94.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.346 179.885 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -62.43 -47.73 82.81 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.406 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -60.95 -33.12 72.69 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.388 179.908 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 9.7 tp -60.51 -33.84 73.22 Favored 'General case' 0 C--N 1.332 -0.176 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.276 179.771 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -78.06 -27.11 48.59 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.597 179.634 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -60.15 -53.84 53.01 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 121.166 0.508 . . . . 0.0 110.51 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tptp -70.32 -34.34 72.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.3 ttt85 -63.29 -44.93 93.63 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.53 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.4 ttp85 -62.15 -33.28 74.19 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.436 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -66.54 -43.47 85.04 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -66.12 -33.32 75.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.426 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 37.3 mt -62.5 -36.39 82.39 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.409 179.993 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.48 -32.83 70.52 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.43 -179.92 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 -63.2 -47.46 82.47 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.425 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -62.36 -42.39 99.36 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.44 -179.95 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.3 mt -62.25 -33.18 74.11 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.464 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -77.72 -44.16 28.74 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.439 179.918 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 82.4 mt-30 -71.69 -66.25 0.66 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.392 -179.901 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 72.2 mt -66.47 -49.71 65.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.323 0 O-C-N 119.937 -1.727 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 52.5 m -116.17 -59.04 2.03 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 121.06 0.457 . . . . 0.0 110.497 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.38 -116.97 4.95 Favored Glycine 0 CA--C 1.524 0.63 0 N-CA-C 110.773 -0.931 . . . . 0.0 110.773 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -79.67 96.89 1.56 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.799 -0.92 . . . . 0.0 110.799 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 10.7 mtm -71.27 -65.22 0.78 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.013 0.435 . . . . 0.0 110.371 179.996 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -72.73 -32.44 65.7 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.452 -179.959 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 48.5 ttp85 -61.64 -59.15 5.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.49 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.8 ttpt -64.87 -33.35 75.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.546 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.8 m-20 -69.83 -33.69 72.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.391 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -63.01 -52.73 61.8 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.394 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.5 t -61.7 -33.09 73.4 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.582 179.928 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 17.5 m-70 -62.45 -43.1 99.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.504 179.973 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -67.7 -32.69 73.51 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.657 -0.701 . . . . 0.0 110.472 -179.932 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 tt0 -61.65 -54.35 44.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.424 -179.893 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -61.92 -39.53 92.36 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.086 179.785 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.4 mm -62.03 -73.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.719 . . . . 0.0 109.949 179.673 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.52 -29.85 1.28 Allowed 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.167 -0.924 . . . . 0.0 111.767 -178.244 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -74.15 -39.14 63.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.287 179.818 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.2 mt -67.19 -44.98 78.26 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.46 179.907 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 26.1 mttp -61.52 -34.42 75.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.577 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 33.3 ttt85 -62.87 -42.91 99.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.438 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 13.5 mm100 -69.35 -45.89 68.33 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.475 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -67.85 -32.3 72.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.521 179.985 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -42.84 99.35 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.46 -179.81 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 16.5 tp -70.22 -41.69 73.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.412 -179.933 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 20.1 mt -65.63 -54.24 30.43 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.429 -179.952 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -58.56 -44.48 89.74 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.672 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.6 mm-40 -54.19 -32.13 54.82 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.88 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -85.03 -33.52 22.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.041 179.494 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 41.3 t -71.06 -33.29 50.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.189 179.819 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -42.71 99.33 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.518 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.84 -59.22 5.16 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.467 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -62.76 88.51 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.341 179.95 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.377 0 O-C-N 119.86 -1.775 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 97.8 m -131.86 32.76 4.04 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-O 121.136 0.493 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 115.89 112.08 2.78 Favored Glycine 0 CA--C 1.523 0.563 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 91.54 -55.07 3.11 Favored Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.715 -0.954 . . . . 0.0 110.715 179.94 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -77.5 -33.18 19.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-O 121.089 0.471 . . . . 0.0 110.329 -179.941 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.3 tm0? -62.69 -37.1 85.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.53 -37.18 57.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.425 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 25.8 tt0 -67.07 -34.23 77.21 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.42 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -74.58 -44.56 50.22 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.8 tt0 -61.41 -32.49 72.44 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.46 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -72.0 -36.41 69.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.477 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.5 mt -67.81 -45.37 74.94 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.476 -179.869 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.455 HD11 HG22 ' A' ' 14' ' ' ILE . 72.5 mt -65.15 -52.56 51.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.292 -179.897 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.8 p -59.17 -31.33 68.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.79 -179.567 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -80.43 -34.63 35.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.415 179.933 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -76.61 -37.65 56.06 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.374 -179.919 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -67.78 -42.64 81.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.451 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 tp -62.63 -32.95 74.08 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.439 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.1 mt -68.56 -34.26 75.53 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.458 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 43.1 mtm180 -62.92 -48.41 79.05 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.441 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -63.83 -37.0 85.77 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 24.3 tpt180 -68.35 -35.91 78.45 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.421 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 15.9 ttp85 -62.23 -33.95 75.55 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.47 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -74.23 -49.79 21.81 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.462 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -65.52 -36.57 84.22 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.456 -179.91 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 14.1 mt -62.6 -39.86 95.1 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.492 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -69.88 -33.03 71.68 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.389 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 32.2 m-70 -62.29 -42.93 99.78 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.556 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 19.1 mttp -62.83 -53.21 57.74 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.05 -36.62 82.16 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.423 179.957 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -67.0 -51.93 48.94 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.455 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 -62.7 -65.34 0.7 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.476 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.4 mp -72.99 166.73 22.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.454 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.317 0 O-C-N 119.783 -1.823 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.122 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 61.5 m -86.22 110.27 19.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -86.65 153.6 26.18 Favored Glycine 0 CA--C 1.524 0.597 0 N-CA-C 110.841 -0.903 . . . . 0.0 110.841 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 113.33 -83.56 0.33 Allowed Glycine 0 CA--C 1.525 0.698 0 N-CA-C 110.823 -0.911 . . . . 0.0 110.823 -179.935 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 9.1 mtt 60.95 172.28 0.1 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.082 0.467 . . . . 0.0 110.502 179.977 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.1 ptp180 -66.25 -27.4 67.92 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.809 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 84.4 mtt180 -59.98 -52.27 66.12 Favored 'General case' 0 N--CA 1.462 0.147 0 CA-C-O 121.09 0.471 . . . . 0.0 110.599 -179.827 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . 0.403 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 7.9 tppt? -62.66 -36.75 83.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.413 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 -69.36 -34.13 74.12 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.444 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -63.56 -33.42 75.56 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.541 179.912 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.4 m -73.05 -33.02 65.44 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.348 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' B' ' 9' ' ' LYS . 89.4 m-70 -72.36 -33.27 67.15 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.41 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -66.57 -44.37 82.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.55 -179.929 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -62.17 -52.66 62.93 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.384 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.84 -40.02 93.85 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.325 179.801 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 14.5 mt -61.53 -71.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.71 -0.677 . . . . 0.0 109.99 179.763 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -44.64 -30.51 0.93 Allowed 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.136 -0.938 . . . . 0.0 111.751 -178.299 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -73.59 -42.74 61.17 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.982 179.581 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -68.98 -42.94 75.88 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.187 179.688 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.2 tptt -62.2 -34.19 75.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.9 tpt180 -61.92 -56.19 21.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.463 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.2 tt0 -63.0 -48.51 78.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.432 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.81 -33.29 73.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.566 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.12 -32.56 72.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.601 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.12 -33.47 38.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.313 -179.946 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 2.3 mp -70.75 -52.58 19.88 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.608 -179.875 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -59.5 -41.29 89.53 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.334 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -57.53 -31.65 66.29 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.442 -0.799 . . . . 0.0 110.721 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -90.1 -38.04 13.82 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.229 179.831 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 47.2 t -66.46 -38.11 81.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.183 179.882 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.6 mtp180 -65.87 -33.2 75.29 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.453 -179.918 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.66 -36.37 73.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.39 179.915 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 29.5 mt -85.63 121.86 28.92 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.378 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.989 -1.695 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.121 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.0 m 60.13 81.33 0.18 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.125 0.488 . . . . 0.0 110.552 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -118.46 -71.14 0.38 Allowed Glycine 0 CA--C 1.526 0.729 0 N-CA-C 110.709 -0.956 . . . . 0.0 110.709 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.09 -31.66 77.54 Favored Glycine 0 CA--C 1.525 0.677 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.6 -31.3 50.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-O 120.973 0.416 . . . . 0.0 110.449 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -60.48 -38.36 84.01 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.57 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.96 -43.96 64.36 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.729 -0.668 . . . . 0.0 110.468 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -66.87 -39.73 87.62 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -65.64 -34.38 78.07 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.467 179.984 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 36.3 tt0 -64.21 -33.23 75.32 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.479 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mmtm -78.74 -37.03 42.3 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.541 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 21.5 mt -62.99 -52.37 63.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.389 -179.985 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.449 HD11 HG22 ' A' ' 14' ' ' ILE . 75.9 mt -62.66 -47.12 94.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.438 -179.905 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 74.2 m -57.96 -54.65 44.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.909 -179.45 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.9 mt-10 -62.4 -40.5 96.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.303 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -65.91 -31.71 72.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.481 179.93 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -61.77 -43.11 99.49 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.442 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 7.5 mp -62.01 -54.35 42.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.324 179.89 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -61.74 -31.84 72.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.34 179.865 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -61.58 -43.85 98.1 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.339 179.866 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.0 ttpt -62.07 -32.72 73.28 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.323 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.3 mmm-85 -68.91 -37.91 79.23 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.362 179.888 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 28.4 ttp180 -80.12 -32.32 39.07 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.504 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -60.81 -43.97 97.48 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.562 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.58 -36.66 70.95 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 31.6 mt -69.56 -42.78 74.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.98 -35.81 79.61 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -62.8 -42.04 99.54 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.438 -179.975 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.3 mptt -62.64 -50.25 71.95 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.514 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 tp -67.42 -43.5 81.07 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.554 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 31.8 mt-10 -62.35 -54.54 38.96 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.416 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.4 tp-100 -62.08 -48.71 78.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.472 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 17.0 mt -125.04 124.88 42.89 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.437 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.331 0 O-C-N 119.933 -1.729 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.156 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 18.6 p -134.1 133.58 41.27 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.075 0.465 . . . . 0.0 110.364 . . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -99.64 120.84 7.01 Favored Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.843 -0.903 . . . . 0.0 110.843 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.47 89.34 0.03 OUTLIER Glycine 0 CA--C 1.524 0.598 0 N-CA-C 110.786 -0.926 . . . . 0.0 110.786 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 27.8 ttm -66.15 -66.61 0.53 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 121.005 0.431 . . . . 0.0 110.77 -179.851 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.24 -37.08 14.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.833 -179.564 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.49 -41.09 93.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.054 -179.404 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.7 tptm -81.35 -37.67 27.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.007 0.432 . . . . 0.0 110.752 -179.779 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -70.65 -34.03 71.61 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.535 -179.83 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -68.59 -49.65 57.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.472 179.927 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 6.0 t -61.11 -33.35 73.24 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.499 -179.947 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.407 ' CE1' HG12 ' A' ' 14' ' ' ILE . 13.1 m-70 -61.45 -42.42 98.73 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.693 -179.89 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -65.06 -58.14 6.84 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.86 -179.538 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 pt20 -58.23 -40.09 80.81 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.058 -179.51 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 21.8 t70 -58.15 -42.17 85.34 Favored 'General case' 0 N--CA 1.463 0.216 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.636 -179.762 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 21.4 mt -60.92 -76.42 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.324 179.859 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -46.2 -29.42 1.57 Allowed 'General case' 0 CA--C 1.532 0.284 0 CA-C-N 115.284 -0.871 . . . . 0.0 111.842 -178.224 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -75.68 -37.02 59.9 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.28 179.938 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 14.0 mt -61.74 -41.28 97.46 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.47 179.972 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -66.82 -50.74 61.63 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.59 -179.911 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.0 mmm180 -62.4 -41.09 98.41 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.573 -179.904 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -68.63 -51.2 44.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.528 -179.914 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -62.7 -39.35 93.74 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.435 -179.845 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -50.5 73.45 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.702 -179.93 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -74.86 -29.7 61.11 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.679 179.971 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 12.5 mt -60.06 -57.07 14.4 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.654 -179.823 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -59.8 -40.92 89.98 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-O 121.298 0.57 . . . . 0.0 110.159 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.0 mt-30 -57.71 -32.24 67.19 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.393 -0.821 . . . . 0.0 110.619 180.0 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 17.3 tp60 -88.61 -39.69 13.89 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.111 179.631 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.6 t -64.73 -33.13 61.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.162 179.887 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.62 -43.34 23.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.327 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.99 -52.01 65.74 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -62.62 89.32 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.369 -179.967 . . . . . . . . 1 1 . 1 . 026 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.807 -1.808 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.095 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 t -109.2 32.9 4.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.106 0.479 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.0 -101.03 0.5 Allowed Glycine 0 CA--C 1.524 0.653 0 N-CA-C 110.751 -0.94 . . . . 0.0 110.751 -179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -173.9 54.5 0.15 Allowed Glycine 0 CA--C 1.524 0.619 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -69.17 -39.74 79.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-O 121.071 0.462 . . . . 0.0 110.301 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 -65.49 -36.18 83.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.444 -179.968 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.87 -40.94 65.22 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.479 179.893 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -70.51 -33.16 70.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -62.31 -53.61 52.61 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.371 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 12.2 pt20 -61.42 -30.76 70.77 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.479 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -72.94 -43.86 61.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.068 -0.514 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 23.9 mt -60.65 -36.8 79.58 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.537 -179.856 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 29.0 mt -72.04 -56.09 11.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.362 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.7 m -60.34 -40.44 90.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.784 -179.719 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -61.53 -32.22 72.27 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.521 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.64 -42.24 67.84 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.412 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -62.83 -39.5 94.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.414 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.8 tp -62.67 -35.83 80.92 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.407 -179.831 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 2.7 mt -71.24 -34.88 71.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.548 179.98 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 48.1 mtm180 -61.54 -45.0 96.02 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -69.78 -33.15 72.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.357 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 ttt85 -72.46 -37.86 68.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 52.2 ttt-85 -61.79 -34.96 76.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.389 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -74.4 -46.09 42.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.423 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -63.56 -38.55 91.57 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.455 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.3 mt -62.29 -39.82 94.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.377 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 48.3 tttt -70.16 -41.4 73.87 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.379 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 m-70 -62.69 -33.88 75.99 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.439 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -72.52 -48.42 40.5 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.408 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.38 98.4 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -62.46 -38.63 90.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 -99.99 32.24 3.0 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.52 179.964 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 65.2 mt 60.77 158.58 0.04 OUTLIER 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.596 179.973 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.367 0 O-C-N 119.896 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 61.4 m -79.08 93.28 5.13 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.105 0.479 . . . . 0.0 110.391 . . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -114.76 155.22 16.48 Favored Glycine 0 CA--C 1.525 0.693 0 N-CA-C 110.808 -0.917 . . . . 0.0 110.808 179.945 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 101.11 -49.51 1.06 Allowed Glycine 0 CA--C 1.523 0.585 0 N-CA-C 110.84 -0.904 . . . . 0.0 110.84 -179.966 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 14.7 ptp 44.18 -173.32 0.01 OUTLIER 'General case' 0 N--CA 1.475 0.786 0 CA-C-O 121.231 0.539 . . . . 0.0 111.965 179.877 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 8.1 ptm180 -69.15 -26.83 65.07 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.337 -179.037 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 18.9 mtt180 -57.17 -67.1 0.35 Allowed 'General case' 0 N--CA 1.464 0.262 0 CA-C-O 120.993 0.425 . . . . 0.0 111.003 -179.616 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.91 -41.6 98.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.66 -179.87 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 41.8 m-20 -61.87 -33.66 74.61 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.672 -179.886 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -62.09 -53.45 55.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.495 -179.91 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 61.3 p -61.65 -31.72 71.85 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.522 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 12.4 m-70 -61.81 -49.27 77.01 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.546 -179.922 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.4 tt0 -58.85 -32.97 69.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.788 -179.732 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -61.69 -52.81 62.77 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.546 -179.921 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.08 -42.88 99.66 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.494 -179.873 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.3 mp -61.91 -68.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.159 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 m-20 -45.6 -43.07 11.93 Favored 'General case' 0 CA--C 1.533 0.296 0 CA-C-N 115.506 -0.77 . . . . 0.0 111.875 -178.414 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.82 -32.54 72.86 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.405 179.89 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -79.39 -35.14 41.16 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.114 179.771 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 40.3 mmtt -73.51 -46.33 48.5 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.734 -0.666 . . . . 0.0 110.402 -179.99 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.5 -33.49 74.98 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.376 -179.956 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.13 -53.59 8.08 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.336 179.784 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -63.03 -32.58 73.98 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.446 179.823 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.94 -48.81 78.72 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.463 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mp -61.42 -39.84 92.25 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.416 -179.945 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 22.7 mt -68.11 -53.21 27.02 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.457 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -58.26 -44.65 88.46 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.665 -179.958 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 tp60 -54.89 -31.6 60.05 Favored 'General case' 0 N--CA 1.465 0.307 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.865 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.41 -34.13 23.58 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.055 179.598 . . . . . . . . 2 2 . 1 . 027 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.6 t -64.5 -33.06 60.45 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.205 179.763 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 31.4 mmm-85 -69.01 -40.97 78.36 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.511 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -41.19 98.14 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -78.98 122.1 25.74 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.337 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.34 0 O-C-N 119.839 -1.788 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t -148.94 -47.67 0.15 Allowed 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.069 0.461 . . . . 0.0 110.451 . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 170.37 -108.38 0.29 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.768 -0.933 . . . . 0.0 110.768 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.3 -32.5 83.92 Favored Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.848 -0.901 . . . . 0.0 110.848 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.15 -32.28 54.11 Favored 'Isoleucine or valine' 0 CA--C 1.531 0.242 0 CA-C-O 121.034 0.445 . . . . 0.0 110.362 179.944 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 -61.54 -32.98 73.06 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.474 -179.952 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.45 -45.29 31.96 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -67.57 -39.53 84.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.406 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -62.18 -40.12 94.96 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.457 179.917 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 45.2 tt0 -62.14 -32.62 73.24 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.461 -179.937 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 tmtt? -76.57 -34.99 58.45 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.374 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 40.5 mt -65.25 -40.09 93.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.45 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.0 mt -65.96 -54.68 24.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.355 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 p -59.82 -31.63 69.89 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.672 -179.727 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -62.96 -57.41 10.85 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.384 -179.962 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -61.28 -31.13 70.95 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.576 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.5 t0 -62.22 -42.24 99.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.37 179.916 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tt -63.36 -36.74 84.71 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.351 179.891 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -64.56 -35.59 81.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.324 179.861 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.8 mtm180 -62.84 -38.51 91.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.393 179.913 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -42.77 99.64 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.456 179.908 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -68.6 -32.75 72.87 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.373 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 30.0 ttt180 -61.34 -59.72 4.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.489 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.401 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.0 mt-10 -62.82 -40.17 96.58 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.468 -179.922 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 -62.58 -37.64 86.99 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.467 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 8.8 mt -62.36 -46.54 88.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.417 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 25.9 ttpt -66.95 -34.3 77.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.461 179.906 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.401 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 24.2 m-70 -70.82 -33.83 71.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.334 -179.923 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -61.94 -50.3 72.71 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.416 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.42 -32.7 72.94 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.401 179.968 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -63.17 -61.83 2.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.482 -179.949 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.5 pt20 -60.55 -35.46 76.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.582 -179.923 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.2 mp -142.53 108.85 5.27 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.459 179.983 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.324 0 O-C-N 119.928 -1.733 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.086 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 86.6 m -148.29 129.87 14.96 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.037 0.446 . . . . 0.0 110.361 . . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -159.34 50.84 0.39 Allowed Glycine 0 CA--C 1.526 0.74 0 N-CA-C 110.734 -0.946 . . . . 0.0 110.734 179.933 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 174.19 41.59 0.05 OUTLIER Glycine 0 CA--C 1.525 0.69 0 N-CA-C 110.667 -0.973 . . . . 0.0 110.667 179.872 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 16.1 mtp -74.36 -47.4 34.5 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.1 0.476 . . . . 0.0 110.5 179.911 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.5 ttt-85 -68.83 -31.8 71.04 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.481 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 18.1 mtp85 -61.86 -52.16 65.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.496 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 11.3 mptt -62.09 -35.5 78.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.466 -179.978 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -75.11 -32.73 61.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.419 -179.91 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -62.31 -37.07 84.16 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.383 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 43.5 p -73.84 -33.01 63.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.414 179.912 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m-70 -62.9 -50.16 71.96 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -62.01 -31.94 72.37 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.617 -179.85 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -51.42 63.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 22.5 t70 -60.92 -40.09 91.86 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.338 179.745 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.444 HD12 HG22 ' B' ' 17' ' ' ILE . 20.9 mt -62.36 -74.75 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.043 179.697 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -45.76 -29.8 1.42 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.126 -0.943 . . . . 0.0 111.878 -178.365 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -73.42 -38.62 65.49 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.196 179.825 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 27.4 mt -65.42 -40.67 93.65 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.488 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 36.6 mtmt -62.69 -34.15 76.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.519 179.94 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.5 mmt180 -62.74 -51.1 68.47 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.423 -179.921 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 tm0? -62.36 -50.02 73.25 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.545 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 77.2 m-20 -64.76 -31.4 72.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.811 -0.632 . . . . 0.0 110.658 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.88 -39.29 88.68 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.566 -179.878 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.4 mp -71.59 -48.57 47.36 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.437 179.97 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 2.9 mp -62.93 -47.18 84.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.327 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -58.39 -43.99 88.77 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.59 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.2 mt-30 -55.17 -39.58 69.7 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.672 -179.925 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -76.61 -33.83 58.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.071 179.643 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.3 t -71.63 -32.92 47.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.665 -0.698 . . . . 0.0 110.201 179.858 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.54 -42.64 78.14 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.504 179.954 . . . . . . . . 2 2 . 1 . 028 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.67 -52.0 65.02 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.503 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt -62.37 92.24 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.479 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.336 0 O-C-N 119.888 -1.757 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.098 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.7 p -130.22 152.12 50.0 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.11 0.481 . . . . 0.0 110.359 . . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.64 -68.21 0.01 OUTLIER Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -112.02 42.45 1.96 Allowed Glycine 0 CA--C 1.525 0.689 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.5 -33.47 59.64 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.258 0 CA-C-O 121.038 0.447 . . . . 0.0 110.203 -179.965 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -63.77 -37.15 86.29 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.411 -179.948 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.71 -41.51 79.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.435 179.927 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -72.33 -40.23 67.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 26.1 tt0 -62.81 -45.38 92.88 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.423 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 44.9 mt-30 -61.9 -41.02 97.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.457 -179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -69.17 -34.82 75.55 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.5 mt -61.69 -32.44 72.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.541 -179.953 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 45.6 mt -72.4 -46.65 55.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.414 -179.964 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 m -58.29 -48.16 81.35 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.927 -0.579 . . . . 0.0 111.045 -179.196 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 11.1 pt-20 -60.65 -32.57 71.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.826 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -67.32 -34.89 78.29 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.332 179.953 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.8 t70 -71.03 -39.58 72.24 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.36 179.914 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.16 -38.79 90.39 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.336 179.925 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.8 mt -73.37 -31.6 64.03 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.353 179.901 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtp85 -60.39 -55.34 34.7 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.487 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -62.2 -31.35 71.86 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.457 179.924 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -50.28 66.85 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.351 179.891 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 64.1 ttt180 -62.08 -38.34 88.47 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.0 mt-10 -60.99 -35.86 77.93 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.943 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tm0? -64.36 -43.05 95.76 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.361 -179.93 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 89.8 mt -62.16 -37.51 85.5 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.376 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.5 -33.04 73.11 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.412 179.975 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.7 m-70 -70.77 -39.04 73.46 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.288 179.874 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -59.19 -28.3 66.5 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.836 179.873 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.4 mt -100.26 -29.1 12.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.832 179.971 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -98.66 31.33 2.94 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.979 -179.632 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.22 32.99 2.78 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.096 0.474 . . . . 0.0 110.411 179.757 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.5 mp 61.35 -81.28 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.578 -179.957 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.685 -1.884 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.119 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 76.0 m -67.28 141.66 57.14 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.074 0.464 . . . . 0.0 110.443 . . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.13 -151.83 1.34 Allowed Glycine 0 CA--C 1.525 0.681 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 -179.89 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -69.58 72.95 0.47 Allowed Glycine 0 CA--C 1.526 0.772 0 N-CA-C 110.718 -0.953 . . . . 0.0 110.718 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 8.0 ptt? -68.29 -30.07 68.99 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.919 0.39 . . . . 0.0 110.702 -179.958 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 10.5 tpt85 -82.43 -38.07 24.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.477 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -64.63 -36.14 83.29 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.544 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 4.6 tptt -78.47 -47.29 17.75 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.532 -179.939 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.9 m-80 -62.57 -39.7 94.51 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.503 -179.982 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -62.02 -44.68 96.21 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.21 -32.71 74.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.728 -0.669 . . . . 0.0 110.367 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 54.8 m-70 -68.47 -52.57 30.95 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.432 -179.958 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -59.3 -30.84 68.62 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.793 179.976 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -67.11 -47.31 71.52 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.462 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -60.68 -47.46 86.14 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.642 -179.87 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.2 mp -59.61 -72.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.395 -179.904 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -45.36 -29.72 1.13 Allowed 'General case' 0 CA--C 1.534 0.33 0 CA-C-N 115.473 -0.785 . . . . 0.0 111.88 -178.126 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -74.91 -39.86 61.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.053 179.68 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -69.09 -37.71 78.59 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.157 179.747 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 tptm -62.95 -44.28 96.49 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.48 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.5 mtt180 -62.4 -35.52 79.48 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.456 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -78.33 -41.37 33.8 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -65.39 -33.23 75.47 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.56 179.946 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.4 -39.63 24.67 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.446 179.977 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.0 tp -71.91 -36.15 69.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.8 mt -65.87 -57.44 7.89 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.432 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -58.12 -44.53 87.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.71 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -55.52 -32.04 62.58 Favored 'General case' 0 N--CA 1.465 0.309 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.755 -179.949 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -86.24 -39.06 16.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.149 179.669 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.3 t -61.89 -32.68 54.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.198 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.292 179.81 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 tpt85 -73.54 -30.91 63.37 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.717 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.01 31.15 3.11 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.795 -179.916 . . . . . . . . 1 1 . 1 . 029 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -155.75 -178.5 7.34 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.213 179.839 . . . . . . . . 2 2 . 1 . 029 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.366 0 O-C-N 119.858 -1.776 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.8 m -90.29 116.09 27.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.065 0.46 . . . . 0.0 110.462 . . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.9 -72.57 0.02 OUTLIER Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.98 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -102.18 32.87 7.03 Favored Glycine 0 CA--C 1.524 0.628 0 N-CA-C 110.68 -0.968 . . . . 0.0 110.68 179.864 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.61 -32.44 53.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-O 121.016 0.436 . . . . 0.0 110.43 -179.978 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.1 tt0 -61.72 -40.5 95.27 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.22 -36.46 24.6 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.462 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.1 tt0 -68.42 -51.28 45.53 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.48 -179.993 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 15.9 tt0 -62.11 -32.27 72.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.427 -179.981 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -61.3 -38.52 87.13 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.512 179.927 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.9 mttm -83.33 -32.9 26.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.407 179.938 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 16.9 mt -65.84 -47.25 75.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.453 179.998 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 33.8 mt -65.27 -48.91 81.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.301 -179.997 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.9 m -59.52 -41.53 90.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.702 -179.622 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 25.6 tt0 -74.24 -41.03 61.97 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.298 179.946 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -66.59 -37.83 85.73 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -62.56 -37.07 84.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 34.4 mt -61.84 -51.73 67.03 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.323 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.4 mt -68.04 -33.0 73.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.329 179.852 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 44.1 mtp85 -62.21 -42.32 99.19 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.355 179.898 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.1 ttmt -62.22 -46.19 90.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.515 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.31 -39.85 94.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.352 179.916 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -64.11 -32.84 74.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.351 -179.949 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -65.02 -39.65 93.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.409 179.982 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -66.46 -47.25 73.72 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.394 -179.949 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 3.7 mt -61.94 -33.38 74.18 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.468 -179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.6 ttpt -81.67 -31.23 32.35 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.526 179.993 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.6 m-70 -60.54 -33.42 72.65 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.623 -179.986 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.9 tptm -84.85 -47.28 10.51 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.392 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 tt -62.47 -43.0 99.87 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.325 -179.994 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -64.18 -42.84 96.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 8.3 tt0 -63.52 -54.48 35.59 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.388 179.906 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -124.67 -74.34 0.62 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.35 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.357 0 O-C-N 119.873 -1.767 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.151 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 59.5 m -94.32 -66.5 0.91 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.127 0.489 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.77 -122.14 5.63 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.914 -0.874 . . . . 0.0 110.914 179.934 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.91 -29.64 68.18 Favored Glycine 0 CA--C 1.525 0.692 0 N-CA-C 111.081 -0.808 . . . . 0.0 111.081 -179.882 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 10.4 mmt -59.91 -51.0 71.58 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.007 0.432 . . . . 0.0 110.603 -179.861 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 37.8 ttt-85 -73.31 -33.32 65.11 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.367 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.9 ttt180 -66.93 -36.94 83.38 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.432 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.4 tttp -68.2 -35.3 77.78 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.362 -179.941 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -64.59 -46.36 83.04 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.367 -179.906 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.42 -39.62 93.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.403 179.886 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.0 p -75.95 -28.69 58.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.617 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 10.9 m-70 -59.58 -41.45 90.25 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.166 0.508 . . . . 0.0 110.654 -179.986 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -74.47 -48.29 28.28 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.534 -179.821 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.3 tp-100 -61.96 -45.26 94.43 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.541 -179.832 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -61.61 -44.37 97.12 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.445 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 23.0 mt -58.69 -74.07 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.332 -0.193 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.398 179.854 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -45.73 -29.45 1.29 Allowed 'General case' 0 CA--C 1.534 0.348 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.761 -178.253 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -74.94 -38.75 61.66 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.207 179.804 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 13.4 mt -68.1 -52.81 30.72 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.362 179.929 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.23 -32.4 71.09 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.711 -179.813 . . . . . . . . 2 2 . 1 . 030 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 6.9 tpt180 -73.7 -46.43 46.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.015 -0.538 . . . . 0.0 110.423 -179.998 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 -66.1 -32.97 74.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.384 179.933 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 53.4 m-20 -68.35 -32.69 72.97 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.579 179.913 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.11 -42.82 68.77 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.587 -179.968 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 13.9 tp -78.02 -43.69 28.71 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.596 -179.972 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 73.8 mt -61.97 -54.29 43.76 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.51 -179.808 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -56.65 -44.2 81.08 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.873 -179.831 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -56.53 -30.82 63.51 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.842 -179.916 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -91.09 -35.16 14.76 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.379 179.819 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.2 t -69.87 -35.2 63.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.231 179.868 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -63.79 -33.09 74.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -77.82 -35.32 51.39 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.46 -179.991 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -100.7 30.56 3.92 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.325 -179.991 . . . . . . . . 1 1 . 1 . 030 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.891 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.081 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 27.5 p 36.06 35.49 0.03 OUTLIER 'General case' 0 N--CA 1.478 0.963 0 O-C-N 123.729 0.643 . . . . 0.0 112.551 . . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 165.66 -145.41 10.09 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.761 -0.936 . . . . 0.0 110.761 179.968 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -100.1 31.11 8.84 Favored Glycine 0 CA--C 1.526 0.724 0 N-CA-C 110.834 -0.906 . . . . 0.0 110.834 -179.964 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -74.13 -32.83 33.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.204 0 CA-C-O 120.993 0.425 . . . . 0.0 110.313 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -62.01 -33.13 73.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.456 179.841 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.32 -48.59 27.33 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.4 179.971 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -61.98 -40.54 95.98 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 35.4 mt-10 -70.35 -31.45 68.73 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.756 -0.657 . . . . 0.0 110.579 179.892 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -60.99 -32.23 71.8 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.539 -179.924 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -78.68 -38.84 38.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.509 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 6.1 mt -71.76 -51.47 22.57 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.519 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.405 HG12 ' CE1' ' B' ' 13' ' ' HIS . 77.3 mt -60.7 -44.85 98.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.53 -179.98 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.0 t -58.26 -42.35 86.24 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.991 -0.549 . . . . 0.0 110.79 -179.38 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -69.33 -48.53 61.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.31 179.839 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -61.71 -38.58 88.41 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.34 179.925 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.8 t70 -57.01 -39.61 75.07 Favored 'General case' 0 N--CA 1.464 0.244 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.675 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.5 mt -63.03 -44.87 94.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.014 179.773 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.2 mt -68.5 -31.49 70.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.652 -0.703 . . . . 0.0 110.366 179.648 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -61.13 -43.56 98.7 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.368 179.898 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.1 mmtt -64.17 -38.35 90.76 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.362 179.83 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -65.85 -42.66 90.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 62.3 ttp85 -71.02 -30.75 67.05 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.554 179.958 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 3.6 tp10 -59.64 -45.03 93.21 Favored 'General case' 0 N--CA 1.463 0.193 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.539 -179.906 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 39.7 mm-40 -66.15 -47.52 73.79 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.273 179.921 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.1 mt -62.98 -42.5 99.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.256 179.969 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.2 tptt -71.4 -30.19 65.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.571 179.981 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 6.4 m-70 -61.24 -31.92 71.71 Favored 'General case' 0 C--O 1.233 0.209 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.452 -179.881 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -93.05 -36.36 12.75 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.558 -179.896 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.6 -32.74 68.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.342 -179.882 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -72.1 -56.62 5.29 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.477 -179.984 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -62.35 -65.9 0.62 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.41 -179.888 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -86.72 163.87 17.07 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.34 179.98 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.34 0 O-C-N 119.902 -1.749 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.073 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.7 m -87.84 -63.58 1.28 Allowed 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 121.112 0.482 . . . . 0.0 110.517 . . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.37 -172.86 24.1 Favored Glycine 0 CA--C 1.524 0.609 0 N-CA-C 110.843 -0.903 . . . . 0.0 110.843 179.923 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -71.15 80.35 0.49 Allowed Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 11.5 tmm? -82.94 -40.35 20.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.102 0.477 . . . . 0.0 110.434 -179.993 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 2.2 mmm180 -90.73 -32.4 16.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.385 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 1.5 tpt180 -69.15 -38.29 78.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.544 -179.896 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 6.6 tptt -79.9 -45.13 19.15 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.533 -179.89 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 77.5 m-20 -61.37 -42.54 98.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.544 -179.909 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -62.32 -46.82 87.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.274 179.956 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.4 m -68.09 -30.77 70.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.464 179.929 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.405 ' CE1' HG12 ' A' ' 14' ' ' ILE . 19.9 m-70 -59.76 -36.06 75.89 Favored 'General case' 0 C--O 1.232 0.164 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.57 -179.922 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -73.67 -53.07 11.26 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.521 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 35.3 mt-30 -61.57 -33.88 74.63 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.469 -179.98 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 32.0 t70 -62.16 -41.76 98.6 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.333 179.825 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.5 mm -60.08 -73.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.256 179.789 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -45.96 -29.58 1.48 Allowed 'General case' 0 CA--C 1.534 0.35 0 CA-C-N 115.379 -0.828 . . . . 0.0 111.676 -178.375 . . . . . . . . 2 2 . 1 . 031 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -77.29 -38.43 50.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.232 179.698 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -64.47 -43.49 94.02 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.424 179.834 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -61.31 -47.67 84.86 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.634 -179.821 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ttm-85 -61.69 -43.79 98.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.595 -179.887 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -69.73 -52.22 27.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.577 -179.749 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -61.34 -32.18 72.07 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.572 -179.829 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.2 -57.3 8.87 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.461 -179.874 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.0 mm? -68.96 -29.52 67.77 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.658 179.992 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 10.6 mt -59.66 -63.65 1.23 Allowed 'General case' 0 N--CA 1.462 0.166 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.804 -179.763 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -58.18 -32.26 68.05 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.932 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -61.29 -32.81 72.66 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.575 -179.992 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -91.81 -38.29 12.44 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.421 179.886 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 38.7 t -63.4 -34.17 65.69 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.137 -179.989 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -75.45 -37.44 60.33 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.54 -49.17 43.36 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.9 mp -71.15 -45.57 63.28 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.397 -179.954 . . . . . . . . 1 1 . 1 . 031 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.83 -1.793 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 28.2 m -69.19 -58.6 3.84 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-O 121.068 0.461 . . . . 0.0 110.409 . . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 176.41 41.72 0.06 OUTLIER Glycine 0 CA--C 1.525 0.684 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 101.72 -32.28 7.69 Favored Glycine 0 CA--C 1.524 0.616 0 N-CA-C 110.797 -0.921 . . . . 0.0 110.797 -179.93 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.53 -33.03 57.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.197 0 CA-C-O 121.065 0.46 . . . . 0.0 110.288 -179.986 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.6 tt0 -62.4 -32.93 73.84 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.363 -179.942 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.24 -33.55 29.2 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.5 tt0 -66.95 -33.16 74.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.413 179.979 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -77.91 -36.95 48.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.462 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 26.7 mt-30 -62.13 -32.6 73.2 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.445 179.963 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -81.37 -37.57 28.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.4 mt -61.8 -33.99 75.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.444 179.984 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 12.3 mt -74.33 -55.76 11.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.269 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 81.9 p -60.34 -33.75 72.85 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.764 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.3 tt0 -71.88 -38.65 69.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.382 179.846 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -70.87 -38.7 73.11 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.341 179.857 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -60.99 -30.48 70.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.584 179.926 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.1 mt -74.46 -37.28 63.28 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.579 -179.926 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.6 mt -67.41 -47.03 71.45 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.524 -179.952 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.8 ptt180 -59.8 -30.63 69.03 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.707 179.99 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.6 tptm -70.18 -38.83 75.46 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.381 179.999 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -66.23 -32.94 74.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.468 179.997 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 23.9 ttp180 -67.82 -37.99 82.68 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.475 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -63.95 -42.81 97.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.478 179.909 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -67.46 -47.43 70.12 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.401 179.914 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.2 mt -62.97 -37.55 87.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.415 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.3 ttmm -71.26 -34.49 70.77 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.1 m-70 -60.64 -31.33 70.53 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.629 180.0 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.5 mttm -79.18 -31.85 44.0 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.456 -179.995 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.7 tp -68.03 -49.65 60.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.586 -179.878 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -60.63 -28.5 68.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.884 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 38.4 mt-30 -100.16 34.36 2.36 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.376 -179.97 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.7 mp 60.72 -82.11 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.589 179.964 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.287 0 O-C-N 119.698 -1.876 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 t 69.5 -66.28 0.27 Allowed 'General case' 0 N--CA 1.467 0.388 0 CA-C-O 120.997 0.427 . . . . 0.0 110.707 . . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.86 -113.45 0.57 Allowed Glycine 0 CA--C 1.524 0.595 0 N-CA-C 110.766 -0.934 . . . . 0.0 110.766 179.942 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -66.7 -43.62 91.48 Favored Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.97 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.1 ttt 49.65 -89.65 0.02 OUTLIER 'General case' 0 CA--C 1.542 0.652 0 CA-C-N 115.711 -0.244 . . . . 0.0 111.353 179.833 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.37 -33.81 14.43 Favored 'General case' 0 C--O 1.231 0.124 0 CA-C-O 121.137 0.494 . . . . 0.0 110.046 179.731 . . . . . . . . 2 2 . 1 . 032 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 9.5 mmt85 -63.19 -39.6 95.12 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.151 179.65 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.3 mttm -78.53 -43.37 26.94 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.16 179.721 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 37.3 m-20 -62.52 -33.16 74.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.39 179.891 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 20.4 t0 -70.06 -39.29 75.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.376 179.924 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m -68.09 -33.77 75.14 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 69.5 m-70 -67.42 -39.9 85.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.498 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -63.54 -40.53 97.25 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.714 -0.676 . . . . 0.0 110.459 -179.94 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -54.72 38.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.871 . . . . . . . . 2 2 . 1 . 032 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -60.07 -41.2 91.87 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.349 -179.996 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.454 HD12 HG22 ' B' ' 17' ' ' ILE . 21.2 mt -62.19 -75.44 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.036 179.752 . . . . . . . . 2 2 . 1 . 032 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.23 -30.04 1.12 Allowed 'General case' 0 CA--C 1.534 0.335 0 CA-C-N 115.176 -0.92 . . . . 0.0 111.846 -178.235 . . . . . . . . 2 2 . 1 . 032 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -73.7 -39.43 64.35 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.228 179.903 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 35.8 mt -64.32 -41.0 97.02 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.334 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -62.62 -44.32 96.58 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.427 179.998 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.0 mmm180 -61.49 -32.08 72.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.556 -179.913 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -78.89 -53.29 7.23 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.391 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 80.7 m-20 -63.21 -37.19 86.28 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.519 -179.784 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -55.41 29.91 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.428 179.982 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.2 tt -65.42 -38.47 90.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.395 179.978 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 12.7 mt -62.8 -55.33 27.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.392 179.942 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -58.18 -43.87 87.72 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.558 179.921 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -55.65 -31.26 62.2 Favored 'General case' 0 N--CA 1.465 0.323 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.732 -179.974 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -87.36 -34.39 18.83 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.041 179.665 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 44.9 t -70.76 -33.05 51.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.245 179.785 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.7 ttt-85 -64.91 -39.98 94.35 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.455 179.874 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.23 -56.55 15.67 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -67.43 -23.22 65.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 032 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.379 0 O-C-N 119.922 -1.736 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.3 t 60.69 32.68 20.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.021 0.439 . . . . 0.0 110.527 . . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -122.05 150.45 17.0 Favored Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.689 -0.964 . . . . 0.0 110.689 -179.966 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 79.19 46.41 8.21 Favored Glycine 0 CA--C 1.524 0.642 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.995 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.72 -33.33 31.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-O 121.039 0.447 . . . . 0.0 110.323 -179.977 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 -63.74 -34.03 76.98 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.466 179.955 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.93 -35.03 62.19 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.446 -179.978 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.67 -43.6 65.75 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.406 179.994 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -65.36 -38.2 89.33 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.393 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -61.84 -33.61 74.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.458 179.958 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.3 tttt -80.35 -32.63 37.73 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 7.3 mt -75.53 -47.45 26.83 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.481 -179.938 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.7 mt -62.48 -53.89 41.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 99.0 p -58.75 -31.55 68.44 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.826 -179.611 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.1 mt-10 -72.65 -46.5 53.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.374 179.957 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -64.03 -36.7 84.87 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.47 179.941 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -62.02 -36.44 81.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.476 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tp -66.53 -32.92 74.57 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.517 179.918 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.24 -35.92 61.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 60.1 mtp85 -62.39 -41.83 98.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.494 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 tmtt? -65.2 -43.5 91.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.521 179.992 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 tpt180 -62.17 -40.94 97.71 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.572 179.983 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 16.7 ttt-85 -62.69 -33.72 75.66 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.429 179.931 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.27 -47.25 77.37 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.444 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 17.3 tt0 -69.66 -34.8 74.49 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.353 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.7 mt -62.54 -45.65 91.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.421 -179.98 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.6 tttt -62.79 -35.5 80.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.427 -179.996 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.3 m-70 -62.38 -34.29 76.41 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.43 179.991 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -66.12 -58.04 6.33 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.376 -179.957 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.4 mm? -62.73 -34.31 76.92 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.373 -179.962 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -66.3 -41.68 89.39 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.415 179.962 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 13.3 mm-40 -76.25 -70.41 0.45 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.412 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.6 mp -125.42 139.22 53.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.447 -179.985 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.397 0 O-C-N 119.93 -1.732 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.105 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 72.6 m -145.73 32.96 1.04 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.108 0.48 . . . . 0.0 110.402 . . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.41 -116.12 4.46 Favored Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -105.45 41.12 2.24 Favored Glycine 0 CA--C 1.524 0.633 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 179.929 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.54 -61.56 1.95 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 120.993 0.425 . . . . 0.0 110.459 179.935 . . . . . . . . 2 2 . 1 . 033 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.7 mmm-85 -66.03 -32.79 74.47 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.431 179.933 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 13.2 ttp85 -61.99 -43.37 98.99 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.402 -179.938 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt -75.64 -41.75 53.37 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 35.5 m-80 -65.31 -37.53 87.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.445 179.969 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -62.59 -46.39 88.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.364 -179.901 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 45.5 p -62.19 -32.77 73.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.439 -179.981 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -70.15 -36.22 74.59 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.501 179.857 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 44.4 tt0 -71.63 -43.57 65.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.705 -0.679 . . . . 0.0 110.541 -179.899 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -53.51 55.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.541 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -60.81 -42.56 97.89 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.386 179.928 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.419 HD12 HG22 ' B' ' 17' ' ' ILE . 19.3 mt -61.45 -73.41 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.095 179.853 . . . . . . . . 2 2 . 1 . 033 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -45.63 -32.51 2.39 Favored 'General case' 0 CA--C 1.532 0.28 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.673 -178.246 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.25 -41.14 77.34 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.958 -0.565 . . . . 0.0 109.827 179.51 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.2 mt -68.65 -35.42 77.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.0 179.511 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 21.9 ttmt -65.35 -47.73 75.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.448 -179.968 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 -62.01 -44.85 95.84 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.463 179.982 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 68.4 tp60 -65.72 -54.1 31.79 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.376 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.1 m-20 -61.91 -33.14 73.7 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.515 -179.953 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.47 -56.71 17.16 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.508 -179.932 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tp -61.77 -32.4 72.67 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.552 -179.976 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 47.9 mt -63.57 -59.26 4.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.425 179.974 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -60.75 -38.71 86.12 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.337 0.589 . . . . 0.0 110.173 -179.961 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -55.39 -28.8 56.34 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 46.6 tt0 -94.55 -32.17 13.58 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.464 179.84 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 34.7 t -68.76 -35.48 69.88 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.212 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.371 -179.924 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.1 ptm180 -60.84 -32.34 71.74 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.69 -179.9 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.13 -43.46 19.36 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.455 179.956 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.9 mp -91.43 102.7 15.38 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.486 179.973 . . . . . . . . 1 1 . 1 . 033 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.334 0 O-C-N 119.843 -1.785 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.096 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.5 p -156.5 124.59 5.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-O 121.069 0.461 . . . . 0.0 110.404 . . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.59 116.44 0.73 Allowed Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 115.51 -32.65 5.61 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.728 -0.949 . . . . 0.0 110.728 179.979 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -64.71 -32.32 57.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-O 120.963 0.411 . . . . 0.0 110.305 -179.923 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.5 mt-30 -61.66 -40.1 93.74 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.397 -179.931 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.29 -35.24 61.31 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.432 -179.884 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -74.6 -32.11 62.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.472 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -67.52 -47.0 71.21 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.536 -179.915 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.9 pt20 -62.65 -30.12 71.14 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.78 -179.948 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp -69.9 -44.2 70.17 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.042 -0.527 . . . . 0.0 110.679 -179.845 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.1 mt -60.88 -37.36 81.9 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.663 -179.789 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 36.8 mt -67.51 -55.3 17.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.313 -179.984 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.3 m -59.65 -31.4 69.5 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.872 -0.603 . . . . 0.0 110.635 -179.719 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -62.03 -58.63 7.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.409 179.911 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -61.33 -32.35 72.22 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.453 -179.999 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -62.47 -41.85 99.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.393 -179.958 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.0 tt -61.93 -38.22 87.62 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.361 179.933 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.97 -33.05 74.57 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.382 179.943 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtt180 -65.69 -37.94 87.86 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.414 179.999 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.99 -42.85 99.6 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.329 179.95 . . . . . . . . 2 2 . 1 . 034 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.3 ttt180 -62.74 -32.38 73.49 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.363 179.761 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -60.66 -50.23 74.35 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.447 179.99 . . . . . . . . 2 2 . 1 . 034 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -62.93 -37.16 85.89 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.353 179.935 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -64.29 -33.77 76.6 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 179.952 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 24.6 mt -63.24 -46.03 88.83 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.4 mmtp -62.67 -33.33 74.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.361 179.971 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.6 m-70 -69.11 -33.28 73.25 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.351 -179.972 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 30.3 mttm -70.1 -32.5 70.58 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.431 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -67.53 -38.51 84.34 Favored 'General case' 0 C--N 1.333 -0.141 0 CA-C-N 115.817 -0.628 . . . . 0.0 110.345 -179.94 . . . . . . . . 2 2 . 1 . 034 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.59 -29.55 25.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.645 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -78.62 -64.48 1.16 Allowed 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.407 -179.962 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 mt -132.19 98.16 4.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.43 179.951 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.391 0 O-C-N 119.899 -1.751 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 85.9 m 60.6 32.79 20.43 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.144 0.497 . . . . 0.0 110.501 . . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -140.29 44.27 1.07 Allowed Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.775 -0.93 . . . . 0.0 110.775 179.925 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 156.57 65.28 0.01 OUTLIER Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.706 -0.958 . . . . 0.0 110.706 -179.939 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 21.4 ttt -63.99 -64.89 0.77 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 121.093 0.473 . . . . 0.0 110.556 -179.911 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 16.0 ttp85 -75.27 -31.48 60.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.678 -179.907 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 5.2 mmm180 -59.21 -50.09 75.35 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.727 -179.927 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 -43.51 64.4 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.504 179.961 . . . . . . . . 2 2 . 1 . 034 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.7 m-80 -61.32 -37.69 84.19 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.567 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -61.79 -53.69 52.54 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.97 -0.559 . . . . 0.0 110.415 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.7 p -62.25 -32.18 72.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.59 -179.965 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.3 m-70 -64.79 -45.26 87.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.612 -179.914 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -60.77 -30.91 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.672 -0.695 . . . . 0.0 110.717 -179.843 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 -71.76 -38.84 70.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.628 -179.83 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -59.23 -45.73 90.36 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.744 -179.769 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -63.11 -70.86 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.093 -179.944 . . . . . . . . 2 2 . 1 . 034 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -46.31 -28.96 1.45 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.456 -0.793 . . . . 0.0 112.006 -178.272 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.7 t70 -75.91 -36.34 59.46 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.218 179.909 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.4 mt -73.18 -38.59 66.1 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.41 -179.957 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -62.13 -44.26 97.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.495 -179.963 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.9 tpt180 -63.52 -34.29 77.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.38 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 tm0? -73.34 -50.64 20.95 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.42 179.958 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 33.8 m-20 -67.55 -32.44 73.2 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.456 -179.961 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -33.65 75.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.419 -179.987 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 tp -74.82 -40.65 60.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.439 -179.951 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 19.2 mt -62.21 -51.34 68.16 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.504 179.962 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -58.5 -44.88 89.59 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.555 179.858 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.95 -30.85 59.8 Favored 'General case' 0 N--CA 1.466 0.341 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.776 179.934 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.3 tt0 -88.15 -33.89 18.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.127 179.679 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 43.3 t -70.12 -33.43 54.9 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.22 0 CA-C-N 115.686 -0.688 . . . . 0.0 110.217 179.869 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 42.9 mtp180 -65.66 -39.0 90.92 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.359 -179.989 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.68 -45.13 94.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.457 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -75.09 107.39 7.13 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.385 179.987 . . . . . . . . 1 1 . 1 . 034 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.385 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.5 m -98.26 118.87 35.88 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 121.058 0.456 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -168.17 -93.93 0.09 OUTLIER Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.75 -0.94 . . . . 0.0 110.75 179.99 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -106.9 35.17 5.21 Favored Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.706 -0.958 . . . . 0.0 110.706 -179.948 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -75.77 -38.87 38.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.088 0.471 . . . . 0.0 110.347 179.978 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -61.72 -40.33 94.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.52 -179.969 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.26 -49.1 70.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.429 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -64.3 -33.31 75.54 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.456 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -77.07 -32.38 56.71 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.481 -179.924 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -61.64 -32.8 72.97 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.471 -179.953 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -89.42 -40.68 12.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.588 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.0 mt -59.68 -39.92 86.11 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.628 -179.947 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 61.2 mt -76.28 -47.24 31.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.343 179.905 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 29.9 t -59.06 -48.32 82.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.797 -179.335 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.27 -33.03 75.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.508 -179.915 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -72.17 -39.9 68.34 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -62.03 -41.76 98.45 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.595 179.907 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tt -61.97 -49.88 74.35 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.334 179.909 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.6 -32.07 73.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.375 179.904 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.8 mtp180 -61.26 -37.48 83.28 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 39.6 mttt -71.2 -29.32 65.01 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.543 179.862 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -32.68 48.73 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.394 -179.951 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.5 ttt-85 -74.09 -49.35 24.36 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.533 -179.893 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.53 -30.97 68.97 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.672 -179.841 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.0 -45.08 75.09 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.037 -0.529 . . . . 0.0 110.317 179.888 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 10.3 mt -63.89 -41.5 97.71 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.304 179.969 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -62.11 -35.93 80.21 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.455 179.952 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 -62.32 -34.5 76.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.417 -179.98 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -65.5 -47.32 76.41 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.419 179.929 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -70.72 -33.49 70.9 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.352 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -34.53 77.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.497 -179.978 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -61.94 -53.98 48.11 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.518 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.5 mm? -106.87 34.93 3.19 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.368 -179.908 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.382 0 O-C-N 119.896 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 3.5 m -155.59 83.75 1.04 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.088 0.471 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 60.88 43.68 99.0 Favored Glycine 0 CA--C 1.525 0.695 0 N-CA-C 110.673 -0.971 . . . . 0.0 110.673 -179.955 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 83.67 67.78 1.44 Allowed Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.667 -0.973 . . . . 0.0 110.667 -179.931 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 5.2 ttt -77.21 -53.29 7.92 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 121.108 0.48 . . . . 0.0 110.504 -179.873 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 19.8 mtt180 -79.04 -33.82 44.42 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.372 -179.971 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 32.8 ttp180 -61.54 -37.51 84.03 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.605 -179.901 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 23.7 mttt -81.19 -48.0 12.67 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.437 179.919 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -61.71 -42.3 98.77 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.487 -179.876 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 37.1 t70 -62.44 -46.7 87.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 37.4 p -62.38 -32.65 73.49 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' B' ' 9' ' ' LYS . 48.2 m-70 -70.11 -39.46 75.47 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.342 179.966 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -64.62 -48.97 72.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.921 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.5 mm-40 -62.19 -45.94 91.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.578 -179.916 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -59.74 -41.89 91.96 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.3 mm -61.79 -75.32 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.195 179.778 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -45.68 -31.67 2.06 Favored 'General case' 0 CA--C 1.534 0.329 0 CA-C-N 115.195 -0.911 . . . . 0.0 111.847 -178.161 . . . . . . . . 2 2 . 1 . 035 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -71.9 -38.12 70.0 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.223 179.856 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 11.4 mt -63.41 -48.32 78.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.32 179.746 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 7.2 mtpt -65.48 -31.46 72.54 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.681 -0.69 . . . . 0.0 110.634 -179.785 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -78.94 -40.37 32.14 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.531 -179.77 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -76.1 -48.62 20.05 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.556 -179.863 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -61.29 -38.59 87.35 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.614 -179.927 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -49.38 77.19 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.475 -179.952 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 5.2 mp -70.88 -28.91 64.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.648 179.978 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 11.3 mt -72.42 -48.71 39.09 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 -179.92 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -56.8 -48.65 77.45 Favored 'General case' 0 N--CA 1.465 0.304 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.103 -179.67 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -58.49 -31.24 67.67 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-O 121.117 0.484 . . . . 0.0 110.621 -179.915 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 29.2 tp60 -82.96 -34.68 26.4 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-O 121.382 0.611 . . . . 0.0 109.905 179.422 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 62.5 t -72.27 -32.68 43.64 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.186 0 CA-C-N 115.414 -0.812 . . . . 0.0 110.097 179.655 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -74.7 -38.63 62.3 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.438 -179.993 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.03 -52.45 42.23 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.416 -179.981 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.0 mp -75.25 177.94 6.16 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.424 -179.922 . . . . . . . . 1 1 . 1 . 035 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.933 -1.73 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 13.8 m -118.0 83.44 2.0 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 121.083 0.468 . . . . 0.0 110.405 . . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -148.05 110.56 0.51 Allowed Glycine 0 CA--C 1.524 0.636 0 N-CA-C 110.753 -0.939 . . . . 0.0 110.753 179.962 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 120.12 -32.22 5.0 Favored Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.775 -0.93 . . . . 0.0 110.775 179.999 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.7 -32.24 53.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-O 121.102 0.477 . . . . 0.0 110.472 179.922 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -61.7 -32.83 73.06 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.534 179.962 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -84.22 -33.29 24.15 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.47 179.884 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -74.77 -44.85 47.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -64.65 -37.03 86.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.74 -35.8 75.29 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.9 mttm -69.89 -39.09 76.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.347 -179.991 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.6 mt -64.87 -49.34 70.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.495 -179.885 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 26.2 mt -62.01 -50.14 81.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.382 -179.969 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 t -59.06 -30.26 67.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.837 -179.463 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -73.39 -56.84 4.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.468 179.993 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.1 pt-20 -60.07 -41.36 92.23 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.581 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -60.74 -32.81 72.08 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.377 179.834 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tt -61.11 -55.33 33.8 Favored 'General case' 0 N--CA 1.463 0.178 0 CA-C-N 115.945 -0.571 . . . . 0.0 109.719 179.48 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -70.46 -25.04 62.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.495 -0.775 . . . . 0.0 110.323 178.997 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -54.97 -59.05 5.27 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.87 179.982 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -66.25 -37.1 84.7 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.364 -179.925 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 49.4 ttt180 -64.64 -32.62 74.37 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.464 -179.962 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 58.0 ttp85 -68.85 -42.96 76.41 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.58 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.8 mt-10 -60.91 -54.93 38.96 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.602 179.981 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -60.54 -31.77 70.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.631 -179.999 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 11.9 mt -68.07 -47.82 67.25 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.459 -179.923 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -68.87 -27.82 66.15 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.915 -179.87 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 12.5 m-70 -72.28 -59.91 2.5 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.818 -179.715 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -53.02 -24.5 9.81 Favored 'General case' 0 N--CA 1.466 0.331 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.471 -179.6 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -95.9 -39.38 9.83 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.132 0.491 . . . . 0.0 110.507 179.966 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -100.11 35.16 2.13 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.831 -0.622 . . . . 0.0 111.034 -179.539 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.15 36.57 1.56 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.129 0.49 . . . . 0.0 110.546 179.624 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 mp -122.78 -36.63 2.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.402 179.981 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.341 0 O-C-N 119.737 -1.852 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 99.7 m -66.12 97.82 0.4 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.119 0.485 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -153.18 -78.84 0.02 OUTLIER Glycine 0 CA--C 1.525 0.669 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.967 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -93.08 76.28 1.18 Allowed Glycine 0 CA--C 1.525 0.681 0 N-CA-C 110.787 -0.925 . . . . 0.0 110.787 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 30.1 mtp -82.64 -57.7 3.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.218 0.532 . . . . 0.0 110.498 179.938 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 -64.81 -34.12 77.62 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.354 -179.965 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 6.1 tmm_? -65.2 -53.51 43.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.504 -179.914 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 24.0 tttt -61.96 -41.51 98.08 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.511 -179.955 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 45.1 m-80 -67.91 -31.05 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.621 -179.884 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.54 -60.48 3.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.577 -180.0 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 t -60.86 -32.16 71.58 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.54 -179.973 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 9.4 m-70 -60.79 -32.73 72.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.604 179.991 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.1 mm-40 -74.56 -51.15 15.43 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.575 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -60.98 -39.95 91.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.629 -179.763 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.07 -43.67 98.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.419 -179.944 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.453 HD11 HG22 ' B' ' 17' ' ' ILE . 20.5 mt -60.2 -74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.256 179.931 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -45.72 -29.52 1.31 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.905 -178.084 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.8 t70 -74.84 -37.62 62.22 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.436 179.797 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.4 mt -69.14 -43.85 73.52 Favored 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.382 179.921 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 64.1 mttt -61.04 -46.4 90.88 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.629 -179.822 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 26.2 ttt-85 -61.11 -40.05 92.27 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.583 -179.847 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 70.2 tp60 -72.45 -53.54 11.87 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.492 -179.882 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -62.3 -31.72 72.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.626 -179.903 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.17 -54.16 47.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.557 -179.897 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.8 mt -69.76 -31.73 69.85 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.51 -179.886 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 20.8 mt -61.28 -64.49 0.93 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.563 -179.958 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.98 -30.53 69.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.738 -179.85 . . . . . . . . 2 2 . 1 . 036 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -60.21 -31.7 70.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.566 -179.972 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -89.21 -32.2 17.55 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 33.0 t -63.39 -38.99 83.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.261 -179.937 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -61.62 -30.72 70.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.653 179.994 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.3 -32.9 69.19 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.361 179.955 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.1 mp -108.78 28.6 8.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 036 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.871 -1.768 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.099 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 t 60.61 32.51 20.37 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-O 121.033 0.444 . . . . 0.0 110.587 . . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -69.29 -114.23 0.03 OUTLIER Glycine 0 CA--C 1.525 0.692 0 N-CA-C 110.761 -0.936 . . . . 0.0 110.761 -179.947 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -99.6 33.89 5.87 Favored Glycine 0 CA--C 1.525 0.676 0 N-CA-C 110.748 -0.941 . . . . 0.0 110.748 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.3 p -61.99 -31.77 52.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.048 0.451 . . . . 0.0 110.367 179.958 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -60.37 -37.42 80.68 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.602 179.995 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.64 -49.15 61.44 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.291 179.846 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.5 mt-10 -62.17 -32.99 73.68 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.38 179.882 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 tt0 -70.42 -36.07 73.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.343 179.971 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -61.32 -33.13 73.08 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.493 179.93 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 mttt -79.24 -32.72 43.93 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.416 179.9 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 12.6 mt -72.2 -44.84 62.36 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.448 -179.878 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.3 mt -61.62 -55.57 23.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.217 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.5 -179.871 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.2 t -58.07 -31.69 67.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.845 -179.659 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -69.21 -63.13 1.12 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.684 -179.985 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 pp20? -60.57 -31.17 70.3 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.823 -179.644 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.01 -37.48 79.83 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.556 -179.845 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 mt -71.54 -34.79 70.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.235 179.697 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -70.48 -48.45 55.7 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.544 -179.994 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.6 ptm180 -60.22 -32.13 70.83 Favored 'General case' 0 N--CA 1.463 0.192 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.388 -179.999 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -63.89 -37.32 86.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.847 -0.615 . . . . 0.0 109.894 179.445 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 66.9 ttt180 -68.36 -31.96 71.72 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.209 179.592 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -60.88 -45.73 93.42 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.303 179.877 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -62.05 -40.54 96.11 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.38 -179.943 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -65.28 -36.83 85.28 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.899 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 14.8 mt -71.69 -38.64 70.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.319 -179.981 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 76.0 mttt -63.3 -34.56 77.94 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.426 -179.963 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 47.4 m-70 -67.28 -41.22 85.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.431 179.964 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.6 -32.01 73.35 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.604 179.974 . . . . . . . . 2 2 . 1 . 037 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -81.06 -42.2 21.42 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.615 -179.894 . . . . . . . . 2 2 . 1 . 037 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -78.76 -66.19 0.89 Allowed 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.68 -179.727 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 28.0 mm-40 -60.9 -51.28 69.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.626 -179.858 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt 60.54 29.8 19.28 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.51 -179.958 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.337 0 O-C-N 119.942 -1.723 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t -98.93 104.9 16.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.115 0.483 . . . . 0.0 110.417 . . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -139.41 -103.27 0.56 Allowed Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.855 -0.898 . . . . 0.0 110.855 179.919 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -81.35 61.57 4.59 Favored Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.99 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 3.3 ptt? -60.95 -37.01 80.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.09 0.472 . . . . 0.0 110.574 -179.901 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -62.5 -35.49 79.54 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.435 -179.983 . . . . . . . . 2 2 . 1 . 037 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 mtp180 -68.65 -33.37 73.88 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.472 -179.972 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 30.9 mttp -77.07 -41.42 42.35 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.436 -179.979 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 14.6 m120 -63.7 -41.05 98.16 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.636 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -64.75 -44.75 89.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.974 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 17.4 m -63.96 -32.71 74.34 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 19.4 m-70 -62.21 -41.09 98.06 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.429 179.969 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -73.6 -45.14 54.89 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.502 -179.925 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -61.57 -47.58 84.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.488 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 6.8 t0 -61.1 -39.0 88.29 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.25 179.834 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . 0.401 HD11 HG22 ' B' ' 17' ' ' ILE . 20.0 mt -61.71 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.1 179.657 . . . . . . . . 2 2 . 1 . 037 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 2.2 m-20 -47.47 -31.82 4.57 Favored 'General case' 0 CA--C 1.533 0.308 0 CA-C-N 115.149 -0.932 . . . . 0.0 111.815 -178.256 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -75.58 -31.17 59.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.515 179.857 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -69.55 -38.49 77.48 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.253 179.734 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 31.9 mttp -64.35 -51.16 64.72 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.389 179.978 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 5.9 ptm85 -59.8 -32.09 70.3 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.447 179.916 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 45.2 tp60 -72.44 -58.71 3.17 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.241 179.91 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 41.6 m-20 -60.91 -30.44 70.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.698 179.981 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -57.02 14.5 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.826 -179.803 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mp -61.29 -47.88 83.95 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.706 -179.777 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 4.5 mp -61.42 -54.1 48.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.601 -179.762 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -57.17 -44.84 83.91 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.744 179.968 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -55.32 -29.72 58.83 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.889 179.963 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 -92.05 -31.07 15.7 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.427 179.869 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 45.5 t -71.54 -35.4 56.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.898 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -61.27 -31.65 71.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.575 -179.79 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.29 -33.53 75.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.441 179.825 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mt -95.61 92.65 6.72 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.374 -179.99 . . . . . . . . 1 1 . 1 . 037 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.325 0 O-C-N 119.897 -1.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.9 m 60.53 32.56 20.48 Favored 'General case' 0 C--N 1.332 -0.196 0 CA-C-O 121.093 0.473 . . . . 0.0 110.51 . . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.61 -117.32 4.39 Favored Glycine 0 CA--C 1.525 0.682 0 N-CA-C 110.729 -0.949 . . . . 0.0 110.729 179.956 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -167.72 41.96 0.24 Allowed Glycine 0 CA--C 1.526 0.721 0 N-CA-C 110.723 -0.951 . . . . 0.0 110.723 -179.96 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.7 p -63.57 -37.17 78.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-O 121.033 0.444 . . . . 0.0 110.275 -179.919 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -61.18 -43.86 98.21 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.483 179.986 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.68 -50.57 68.73 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.393 179.953 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.5 mm-40 -62.78 -33.24 74.76 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.369 179.992 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -62.2 -43.0 99.81 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.34 -179.991 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -60.55 -38.41 84.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.428 179.917 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -79.22 -31.99 43.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.437 -179.984 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 3.2 mt -68.03 -47.18 69.13 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.602 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 22.7 mt -61.64 -51.19 75.77 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.348 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 m -58.39 -30.8 67.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.9 -179.526 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -69.36 -57.54 5.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.39 179.958 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -60.12 -31.64 70.25 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.516 -179.905 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -62.03 -41.47 98.13 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.359 179.854 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.7 tt -63.23 -35.79 81.5 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.3 179.872 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.1 mt -66.4 -35.66 80.89 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.361 179.902 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 20.7 mtm180 -62.31 -40.34 96.0 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.403 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.1 ttpt -61.81 -43.24 99.24 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.478 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.85 68.56 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.459 179.933 . . . . . . . . 2 2 . 1 . 038 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 57.2 ttt180 -62.46 -37.15 84.8 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.389 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.405 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 27.8 mt-10 -69.58 -45.08 69.48 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.548 -179.924 . . . . . . . . 2 2 . 1 . 038 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -61.28 -32.41 72.24 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.567 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -67.55 -55.44 13.45 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.462 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.5 ptmt -61.7 -30.23 70.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.629 -179.897 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 21.9 m-70 -66.05 -33.43 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.45 -179.9 . . . . . . . . 2 2 . 1 . 038 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -72.35 -38.97 68.45 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.308 -179.966 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 98.8 mt -83.25 -19.77 35.77 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 115.89 -0.596 . . . . 0.0 111.205 179.911 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -88.5 -68.01 0.79 Allowed 'General case' 0 CA--C 1.528 0.112 0 CA-C-O 120.865 0.364 . . . . 0.0 111.284 -179.522 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 16.8 tt0 -100.32 -68.01 0.83 Allowed 'General case' 0 C--O 1.232 0.151 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.342 -179.285 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.5 mp -69.32 62.31 0.14 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.757 -179.481 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.333 0 O-C-N 119.69 -1.881 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 73.6 m 60.5 87.33 0.09 Allowed 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 121.138 0.494 . . . . 0.0 110.535 . . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -100.73 -128.47 6.37 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 179.976 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -74.14 103.57 1.51 Allowed Glycine 0 CA--C 1.524 0.596 0 N-CA-C 110.811 -0.916 . . . . 0.0 110.811 179.965 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 43.4 mtp -76.83 -61.59 1.92 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.051 0.453 . . . . 0.0 110.446 179.962 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 10.5 mmm180 -63.99 -33.28 75.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.367 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 44.5 mtt-85 -63.51 -33.83 76.45 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -74.54 -51.93 13.29 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.365 179.959 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -62.27 -35.45 79.03 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.415 -179.996 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -63.37 -40.08 96.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.399 -179.941 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.4 m -61.66 -33.37 73.85 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 96.3 m-70 -79.87 -33.4 40.08 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.414 179.879 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.0 tp60 -68.61 -42.98 77.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.467 -179.933 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 60.0 mt-30 -68.33 -50.9 50.16 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.457 -179.974 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -59.55 -39.37 83.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.581 . . . . 0.0 110.456 -179.981 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 21.4 mt -64.01 -75.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.942 179.777 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -45.67 -29.77 1.35 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.223 -0.899 . . . . 0.0 111.933 -178.338 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -74.58 -38.09 62.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.303 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 23.0 mt -62.47 -44.68 95.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.329 179.877 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 39.8 mtmt -64.09 -32.78 74.47 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.378 179.966 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -62.28 -40.4 96.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.396 179.955 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -76.83 -38.26 54.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.254 179.87 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 40.4 m-20 -67.76 -34.72 77.36 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.296 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.61 -43.23 56.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.2 mt -60.93 -41.01 95.41 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 79.4 mt -65.47 -56.83 10.26 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.41 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.85 -44.3 90.95 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -54.88 -30.39 57.94 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.887 -179.863 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -90.35 -32.78 16.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.311 179.821 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 48.6 t -72.0 -31.9 42.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.937 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.35 -26.8 66.88 Favored 'General case' 0 CA--C 1.531 0.239 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.872 -179.756 . . . . . . . . 2 2 . 1 . 038 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.67 -51.73 4.19 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.428 -179.873 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 9.6 mt -81.78 92.28 6.63 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.413 -179.944 . . . . . . . . 1 1 . 1 . 038 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.306 0 O-C-N 119.902 -1.749 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 95.6 m -134.51 32.86 3.31 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.995 0.426 . . . . 0.0 110.43 . . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.98 38.39 1.7 Allowed Glycine 0 CA--C 1.525 0.671 0 N-CA-C 110.815 -0.914 . . . . 0.0 110.815 179.956 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 62.07 62.26 5.85 Favored Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.723 -0.951 . . . . 0.0 110.723 179.963 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -68.88 -32.94 56.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.078 0.466 . . . . 0.0 110.331 179.898 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.84 -32.58 72.36 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.479 179.912 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.61 -52.26 47.18 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.347 -179.945 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -61.51 -32.77 72.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.383 179.979 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -81.06 -30.81 34.68 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.575 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mm100 -59.55 -34.02 72.14 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.677 -179.889 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 pttp -88.36 -26.4 22.23 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.925 -0.579 . . . . 0.0 111.0 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.411 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 19.8 mt -80.8 -39.55 26.53 Favored 'General case' 0 N--CA 1.462 0.135 0 CA-C-O 121.096 0.474 . . . . 0.0 110.568 -179.9 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 83.8 mt -74.56 -34.28 34.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.22 -179.975 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 27.4 m -71.48 -43.81 65.89 Favored 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.937 -179.086 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 15.5 pt-20 -67.95 -45.23 74.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.158 -179.487 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.3 -31.19 72.2 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.023 0.439 . . . . 0.0 110.573 -179.938 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -63.25 -38.33 90.73 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.191 179.79 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -64.47 -49.83 69.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.106 179.871 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -62.25 -33.14 74.04 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.313 179.935 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.27 -35.97 80.63 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.254 179.81 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.5 mtpp -68.0 -33.89 75.48 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.158 179.85 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.8 ttt180 -79.79 -34.75 39.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.388 179.849 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -62.27 -46.03 90.64 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.328 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 10.0 mt-10 -66.49 -37.57 85.36 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.344 179.998 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -61.2 -49.45 77.13 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.566 -179.893 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 58.9 mt -61.94 -52.31 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.4 179.967 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.9 tttt -62.12 -33.36 74.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.394 179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 5.6 m-70 -61.61 -43.5 98.74 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.418 -179.954 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 81.5 mttt -62.75 -31.7 72.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -79.92 -57.19 3.77 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.697 -179.765 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -61.1 -18.57 58.63 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.855 -0.612 . . . . 0.0 111.294 -179.868 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -97.07 38.31 1.25 Allowed 'General case' 0 CA--C 1.529 0.161 0 CA-C-O 121.143 0.497 . . . . 0.0 110.743 -179.757 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt 60.57 34.74 20.2 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.544 179.774 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.413 0 O-C-N 119.798 -1.814 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.101 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 20.8 m -117.81 120.92 39.38 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.134 0.492 . . . . 0.0 110.409 . . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -129.84 111.23 1.14 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.736 -0.946 . . . . 0.0 110.736 -179.962 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 157.78 -37.19 0.54 Allowed Glycine 0 CA--C 1.524 0.655 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.977 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 8.4 tmm? -63.45 -32.52 73.98 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.06 0.457 . . . . 0.0 110.508 -179.953 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 15.3 ttt180 -72.56 -58.17 3.58 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.596 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 7.8 ptp180 -60.72 -31.26 70.56 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.626 -179.878 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -71.61 -49.55 39.24 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.421 -179.947 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.1 m-80 -63.81 -34.05 77.05 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.414 -179.974 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -65.66 -32.85 74.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.386 -179.933 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 20.9 m -70.4 -34.65 72.79 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.445 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.411 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 67.3 m-70 -67.53 -35.41 79.04 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.457 -179.957 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.1 tt0 -65.15 -47.47 76.94 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.443 -179.958 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -64.26 -39.91 94.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.467 179.996 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.78 -39.21 84.14 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.947 -0.569 . . . . 0.0 110.52 179.945 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 7.9 mm -62.65 -75.88 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.361 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.902 179.72 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -46.1 -29.81 1.66 Allowed 'General case' 0 CA--C 1.535 0.366 0 CA-C-N 115.321 -0.854 . . . . 0.0 111.714 -178.289 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.85 -38.91 66.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.195 179.752 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 31.1 mt -63.89 -36.51 84.18 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.229 179.803 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 15.8 mtpt -71.19 -32.36 68.76 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.469 -179.972 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.72 -54.67 39.47 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.582 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -65.17 -44.44 88.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.411 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -63.52 -32.84 74.41 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.457 -179.914 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.86 -35.0 62.35 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.505 -179.964 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.7 mt -80.65 -37.99 29.95 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.508 -179.973 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 8.0 mt -62.37 -54.77 35.58 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.444 179.986 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -58.71 -43.66 90.14 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.575 179.955 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -55.89 -31.71 63.08 Favored 'General case' 0 N--CA 1.464 0.229 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.72 179.97 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -88.88 -43.13 11.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.015 179.615 . . . . . . . . 2 2 . 1 . 039 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 46.8 t -61.62 -32.03 52.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.661 -0.699 . . . . 0.0 110.263 179.722 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 24.4 ttt180 -73.23 -25.79 60.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.998 -179.873 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.9 26.98 4.23 Favored 'General case' 0 C--O 1.233 0.185 0 CA-C-N 116.365 -0.379 . . . . 0.0 111.083 -179.708 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.6 mm? -131.13 81.85 2.01 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 120.882 0.372 . . . . 0.0 110.256 179.798 . . . . . . . . 1 1 . 1 . 039 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.326 0 O-C-N 119.886 -1.759 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear orig full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.062 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 84.1 m -93.69 -60.95 1.64 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.202 0.525 . . . . 0.0 110.471 . . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.45 -97.49 0.2 Allowed Glycine 0 CA--C 1.524 0.616 0 N-CA-C 110.742 -0.943 . . . . 0.0 110.742 179.999 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -128.6 33.04 3.21 Favored Glycine 0 CA--C 1.523 0.587 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.996 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -71.86 -34.35 51.05 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.025 0.44 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.0 tm0? -64.74 -42.47 95.16 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.427 179.997 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.0 -40.7 96.96 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.42 179.954 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 34.5 mt-10 -66.91 -44.27 81.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.492 -179.964 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 mt-10 -68.49 -32.95 73.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.378 -179.959 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -61.65 -32.78 72.96 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.471 -179.934 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 45.0 mtmt -90.31 -38.72 13.18 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.479 179.929 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.419 ' HB3' ' CG ' ' B' ' 13' ' ' HIS . 19.0 mt -62.19 -32.39 73.02 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.468 -179.881 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 14' ' ' ILE . . . . . 0.413 HG12 ' CE1' ' B' ' 13' ' ' HIS . 24.9 mt -83.97 -52.09 13.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.349 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 33.8 t -58.27 -39.67 79.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.998 -0.546 . . . . 0.0 110.824 -179.556 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tm-20 -70.99 -34.62 71.56 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.346 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.9 tt0 -69.94 -41.15 74.97 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.456 179.906 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.6 t70 -62.14 -35.47 78.87 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.12 -54.71 37.33 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.124 179.702 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 5.3 mt -64.96 -27.14 68.64 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.723 -0.671 . . . . 0.0 110.446 179.592 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.46 -51.58 67.91 Favored 'General case' 0 N--CA 1.463 0.221 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.762 -179.917 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 55.3 mttt -69.89 -31.71 69.65 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.43 -46.65 89.22 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.477 179.995 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 -64.75 -31.67 73.0 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.413 -179.968 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 4.1 tt0 -60.7 -41.3 94.94 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.494 179.988 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -66.55 -48.73 68.73 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.268 179.882 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.8 mt -64.23 -35.37 80.6 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.283 179.88 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 31.8 tttm -75.65 -31.61 59.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.478 179.885 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 10.3 m-70 -61.36 -33.01 72.94 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.41 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 50.1 mttt -77.66 -54.41 6.41 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 tt -60.97 -46.89 88.91 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.458 179.955 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -59.87 -30.39 68.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.735 -179.951 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.0 tp-100 -60.2 -32.66 71.3 Favored 'General case' 0 N--CA 1.464 0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.61 179.955 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.4 mt 61.42 -81.07 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.154 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.574 179.931 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.287 0 O-C-N 119.752 -1.842 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear orig full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.081 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear orig full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 8.0 t 60.6 91.06 0.06 Allowed 'General case' 0 C--N 1.331 -0.196 0 CA-C-O 121.102 0.477 . . . . 0.0 110.508 . . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.87 178.56 6.58 Favored Glycine 0 CA--C 1.523 0.591 0 N-CA-C 110.733 -0.947 . . . . 0.0 110.733 179.997 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -104.64 32.31 7.66 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 110.749 -0.94 . . . . 0.0 110.749 179.941 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.7 mtt 60.42 -178.28 0.1 Allowed 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 121.174 0.511 . . . . 0.0 110.565 179.87 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 22.6 mtm180 -64.27 -28.63 69.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.732 -179.961 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.4 mmt85 -58.8 -53.64 56.04 Favored 'General case' 0 N--CA 1.462 0.174 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.782 -179.848 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tptp -62.29 -34.01 75.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.509 -179.996 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -73.28 -33.76 65.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.498 179.969 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 34.5 t70 -65.35 -45.22 85.07 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 p -62.37 -33.12 74.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.441 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 13' ' ' HIS . . . . . 0.419 ' CG ' ' HB3' ' A' ' 13' ' ' LEU . 29.8 m-70 -62.82 -49.38 75.17 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.455 -179.955 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -62.09 -45.38 93.77 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.584 -179.886 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -65.84 -51.65 57.14 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.6 -179.859 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.3 t0 -58.73 -42.75 89.51 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.558 -179.916 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 17' ' ' ILE . . . . . . . . . . . . . 8.0 mm -62.06 -75.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.059 179.84 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -45.33 -29.77 1.13 Allowed 'General case' 0 CA--C 1.533 0.324 0 CA-C-N 115.244 -0.889 . . . . 0.0 112.022 -178.251 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -74.25 -38.4 63.5 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.262 179.892 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -63.98 -40.25 95.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.424 179.96 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 20.0 mmtt -64.67 -45.02 88.49 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.408 179.99 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 7.6 ttm-85 -63.78 -32.06 73.44 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.545 179.97 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -81.06 -51.97 7.91 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.587 -179.862 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -62.44 -33.0 73.95 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.643 -179.962 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.52 -47.57 66.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.584 -179.861 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -74.44 -38.96 62.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.496 -179.878 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 21.0 mt -64.42 -49.79 70.13 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.454 -179.946 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -60.11 -40.52 89.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.539 -179.957 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -51.7 61.19 Favored 'General case' 0 N--CA 1.466 0.339 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.42 -179.664 . . . . . . . . 2 2 . 1 . 040 nuclear orig full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -69.74 -29.98 67.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.649 -179.693 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 31' ' ' VAL . . . . . . . . . . . . . 52.0 t -72.21 -35.59 53.3 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.191 0 CA-C-O 121.015 0.436 . . . . 0.0 110.077 179.786 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.4 mmm-85 -69.25 -41.81 76.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.13 -179.955 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.4 -48.64 60.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.855 -0.612 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.5 mp -91.97 -75.5 0.48 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.416 -179.92 . . . . . . . . 1 1 . 1 . 040 nuclear orig full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.317 0 O-C-N 119.77 -1.831 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 . . . . . 0 C--O 1.232 0.162 0 CA-C-O 121.143 0.497 . . . . 0.0 110.522 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.46 -52.48 45.78 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.375 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -62.63 -36.92 84.35 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.409 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -71.24 -32.35 68.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.496 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.579 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.2 tt0 -61.2 -38.27 85.97 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.618 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.7 mttt -71.24 -38.21 71.96 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.477 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.1 mt -62.05 -33.51 74.53 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.449 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.579 HD12 ' HA ' ' A' ' 11' ' ' GLN . 16.1 mt -75.46 -55.69 10.8 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.447 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.442 ' O ' HD23 ' A' ' 19' ' ' LEU . 53.8 p -59.53 -37.33 78.08 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.694 -179.621 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -62.98 -35.78 81.3 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.317 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -68.25 -40.62 81.88 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.401 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -62.13 -36.09 80.75 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.448 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.442 HD23 ' O ' ' A' ' 15' ' ' SER . 3.4 mm? -62.69 -44.93 94.98 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.268 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.486 HD21 ' HE3' ' B' ' 21' ' ' LYS . 3.5 mt -68.73 -33.01 73.21 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.36 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -62.34 -43.95 97.62 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mmmt -63.12 -38.37 90.92 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.437 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.9 ttt85 -68.5 -33.15 73.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.488 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 69.0 ttt-85 -62.35 -54.28 42.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.505 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -34.5 76.59 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.456 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -62.9 -44.34 96.36 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.466 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.8 mt -62.57 -35.17 78.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.425 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.3 tttp -72.33 -32.74 66.79 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.441 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 65.3 m-70 . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.453 -179.983 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 26.1 mttt . . . . . 0 CA--C 1.526 0.033 0 CA-C-O 121.057 0.456 . . . . 0.0 110.597 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 23.7 m-80 -61.23 -39.83 91.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.59 -179.903 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -61.65 -39.31 90.91 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.5 m -63.08 -37.11 85.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.17 179.824 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.477 ' HB3' HD22 ' A' ' 13' ' ' LEU . 40.2 m80 -79.0 -41.51 28.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.695 -0.684 . . . . 0.0 110.309 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -61.63 -43.4 98.92 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.363 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -62.14 -53.75 50.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.358 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -60.46 -41.0 93.23 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.306 179.851 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -62.83 -74.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.546 -0.752 . . . . 0.0 109.976 179.655 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.9 m-20 -45.61 -29.78 1.32 Allowed 'General case' 0 CA--C 1.534 0.34 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.916 -178.272 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -73.91 -38.41 64.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.222 179.844 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 37.9 mt -66.26 -41.31 90.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.29 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.486 ' HE3' HD21 ' A' ' 20' ' ' LEU . 0.8 OUTLIER -62.92 -41.46 99.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.466 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.74 -35.01 76.85 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.506 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -77.75 -50.43 12.4 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.402 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.49 -37.93 85.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.627 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.59 -52.39 64.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.577 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 56.7 mt -70.01 -30.82 68.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.585 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.585 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.6 mt -60.94 -63.92 1.13 Allowed 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.023 -0.535 . . . . 0.0 110.688 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -56.57 -31.62 64.4 Favored 'General case' 0 C--O 1.232 0.147 0 CA-C-N 115.849 -0.614 . . . . 0.0 111.052 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -60.17 -32.61 71.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.453 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -86.49 -33.72 20.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.325 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.585 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.4 t -62.45 -34.44 64.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.367 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -61.16 -33.85 74.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.574 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.56 -47.31 60.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.469 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.8 mt . . . . . 0 C--N 1.331 -0.229 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.468 179.938 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 20.6 mt-30 . . . . . 0 N--CA 1.461 0.094 0 CA-C-O 121.063 0.459 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.11 -53.09 15.83 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.415 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -63.48 -35.79 81.61 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.363 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -69.86 -32.34 70.66 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.446 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.3 tt0 -61.59 -53.24 58.93 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.445 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 pttt -61.48 -31.57 71.55 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.623 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.0 mt -66.36 -36.85 83.92 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.422 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 24.8 mt -77.93 -51.14 18.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.379 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.1 t -58.96 -38.32 78.81 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.704 -179.562 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -71.44 -37.22 71.43 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.266 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -68.19 -36.09 79.04 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.312 179.795 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -62.78 -39.05 93.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.3 tp -62.74 -42.22 99.56 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.209 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -67.83 -31.9 72.06 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.449 179.786 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.2 mtp180 -61.11 -39.86 91.57 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.459 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 69.2 mttt -69.3 -33.76 73.66 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.387 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 39.5 ttt180 -70.54 -38.25 74.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.444 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -66.42 -43.81 84.71 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.384 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -63.72 -42.07 97.99 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.309 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.0 tt0 -68.25 -40.44 81.97 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.356 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.409 HD23 ' HA ' ' A' ' 27' ' ' LEU . 33.2 mt -61.98 -37.43 84.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.434 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.12 -43.07 99.64 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.476 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.44 179.935 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 27.0 mmtt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 121.059 0.457 . . . . 0.0 110.477 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -65.03 -39.94 94.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.497 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -62.46 -49.28 76.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.401 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 81.7 p -62.84 -32.57 73.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.459 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.581 ' O ' HD12 ' B' ' 17' ' ' ILE . 9.3 m80 -64.5 -46.12 84.36 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.85 -0.613 . . . . 0.0 110.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -59.77 -42.02 92.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.756 -179.861 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -62.36 -34.0 75.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -66.16 -45.69 80.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.415 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.581 HD12 ' O ' ' B' ' 13' ' ' HIS . 1.2 mp -58.86 -72.84 0.08 OUTLIER 'Isoleucine or valine' 0 N--CA 1.464 0.267 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -45.32 -29.62 1.08 Allowed 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.984 -178.217 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -77.19 -37.44 53.59 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.031 -0.532 . . . . 0.0 110.301 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.1 mt -70.39 -49.78 45.49 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.528 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.456 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 33.8 mttm -61.36 -37.89 84.98 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.64 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 22' ' ' ARG . . . . . 0.419 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.3 ttt180 -70.13 -40.71 74.67 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.535 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.594 ' OE1' HD12 ' B' ' 27' ' ' LEU . 1.5 tm0? -73.07 -47.72 42.13 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -64.93 -33.84 76.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.49 -179.869 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -62.0 -49.67 75.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.516 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.419 HD23 ' O ' ' B' ' 22' ' ' ARG . 3.9 mm? -62.98 -32.76 74.17 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.379 -179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.1 mt -63.92 -56.28 16.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.414 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -57.9 -44.74 86.96 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.689 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -55.79 -31.23 62.45 Favored 'General case' 0 N--CA 1.466 0.354 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.785 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -88.22 -34.98 17.58 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.115 179.743 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -69.61 -33.05 54.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.148 179.79 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.15 -50.4 48.14 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.89 -37.68 88.29 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.43 -179.907 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 51.9 mt . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.431 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 121.088 0.47 . . . . 0.0 110.376 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.38 -45.16 88.88 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.374 179.902 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -69.4 -39.62 77.82 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.341 -179.888 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.447 ' HG2' HD11 ' A' ' 14' ' ' ILE . 28.5 tt0 -64.85 -42.1 95.16 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.342 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.484 ' HA ' HD12 ' A' ' 14' ' ' ILE . 5.0 tp60 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.43 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 43.5 tttt -74.3 -39.19 63.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.501 HD13 ' CB ' ' B' ' 13' ' ' HIS . 12.4 mt -64.97 -43.79 91.49 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.33 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.484 HD12 ' HA ' ' A' ' 11' ' ' GLN . 18.8 mt -62.22 -51.61 70.35 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.361 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 p -58.95 -47.95 83.26 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.688 -179.632 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -64.16 -42.47 96.73 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.362 179.921 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -61.82 -34.85 76.67 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.399 179.816 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -61.8 -37.12 83.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.351 179.782 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.66 -48.56 78.8 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.171 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -63.14 -33.4 75.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.104 179.746 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 33.9 mtm180 -63.2 -39.03 93.47 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.249 179.839 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.19 -39.57 93.16 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.822 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -67.47 -33.28 74.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.3 mtm180 -63.02 -55.45 25.57 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.414 -179.9 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.0 mt-10 -61.42 -38.36 86.84 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.562 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -62.09 -35.79 79.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.585 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.442 HD12 ' OD1' ' B' ' 24' ' ' ASN . 4.9 mt -68.88 -58.07 4.66 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.603 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.3 ptmt -60.89 -31.39 70.88 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.7 m170 . . . . . 0 C--N 1.33 -0.25 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.456 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.46 0.063 0 CA-C-O 121.113 0.482 . . . . 0.0 110.463 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 5.8 m-20 -64.18 -32.59 74.22 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.479 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.1 t70 -61.93 -48.87 78.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.534 179.903 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.1 p -62.13 -32.57 73.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.508 179.843 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.501 ' CB ' HD13 ' A' ' 13' ' ' LEU . 15.5 m-70 -61.81 -38.52 88.44 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.463 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -69.92 -48.0 60.23 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.456 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -62.38 -38.84 91.16 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.335 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.417 ' OD2' HD11 ' B' ' 20' ' ' LEU . 3.6 t70 -62.26 -41.79 98.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.318 179.896 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.488 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.9 mm -59.96 -71.48 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.53 0.202 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.17 179.772 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.488 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.9 m-20 -48.31 -27.93 2.82 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.166 -0.925 . . . . 0.0 111.771 -178.233 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 18.2 t70 -78.93 -26.54 43.64 Favored 'General case' 0 N--CA 1.463 0.197 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.015 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.417 HD11 ' OD2' ' B' ' 16' ' ' ASP . 41.6 mt -81.16 -41.93 21.66 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-O 121.194 0.521 . . . . 0.0 110.397 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.41 ' CG ' ' HA ' ' B' ' 18' ' ' ASP . 13.6 ptpt -69.25 -33.69 73.65 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.84 -179.697 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -77.38 -33.13 55.27 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-O 121.211 0.529 . . . . 0.0 110.506 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 66.4 tp60 -70.79 -43.97 67.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.207 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.442 ' OD1' HD12 ' A' ' 27' ' ' LEU . 29.7 m-20 -65.45 -32.58 74.27 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.374 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.07 -46.47 88.95 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.483 ' HA ' HD13 ' B' ' 26' ' ' LEU . 3.8 mm? -65.37 -40.94 94.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.284 179.893 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 31' ' ' VAL . 76.1 mt -65.06 -46.63 80.42 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.358 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.71 -43.72 90.15 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.528 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -55.74 -38.35 69.69 Favored 'General case' 0 N--CA 1.464 0.273 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.733 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 22.3 mm-40 -77.96 -34.19 51.14 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.98 179.622 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.7 t -70.14 -33.24 54.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.176 179.77 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.3 ttt85 -62.25 -46.01 90.73 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.509 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.05 -38.57 91.56 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.461 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.7 mt . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.527 179.948 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 tp60 . . . . . 0 C--O 1.232 0.139 0 CA-C-O 121.061 0.458 . . . . 0.0 110.451 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.44 -50.78 28.37 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.352 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -65.85 -36.74 84.29 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.419 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -69.35 -33.88 73.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.452 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.1 tp60 -63.51 -34.06 76.95 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.439 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 63.8 mttt -72.17 -35.79 69.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.481 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 17.0 mt -63.17 -39.17 93.88 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.402 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 57.9 mt -68.42 -54.66 20.06 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.434 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 61.2 p -59.14 -31.81 69.29 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.841 -179.642 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -66.31 -44.28 83.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.361 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 -62.69 -36.08 81.78 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.381 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -64.1 -34.25 77.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.4 179.903 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.7 tp -64.24 -43.97 93.28 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.403 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -72.54 -30.46 64.47 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.437 179.909 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.3 mtp85 -61.03 -51.68 68.18 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.427 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 ptpp? -62.63 -30.79 71.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.465 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -65.63 -37.92 87.93 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.388 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 mtp180 -63.75 -47.78 79.63 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.408 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -62.85 -38.1 89.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.435 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.3 tp60 -66.31 -43.04 87.38 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.423 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.63 HD12 ' OD1' ' B' ' 24' ' ' ASN . 16.2 mt -61.99 -40.31 95.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.438 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 mtpm? -63.79 -35.55 80.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.397 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 33.5 m170 . . . . . 0 C--N 1.33 -0.24 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.357 179.924 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt . . . . . 0 C--O 1.232 0.167 0 CA-C-O 120.995 0.426 . . . . 0.0 110.492 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -71.18 -32.45 68.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.329 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 21.1 t70 -63.59 -43.4 97.06 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.365 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.1 p -64.08 -33.02 74.82 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.349 179.878 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 12.7 m-70 -62.36 -41.43 98.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.378 179.912 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.44 -39.61 67.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.526 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -64.51 -51.83 60.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.446 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -60.72 -41.48 95.34 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.443 179.93 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 22.0 mt -61.96 -74.2 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.016 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -33.04 2.55 Favored 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.693 -178.123 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -69.13 -39.85 78.63 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.929 -0.578 . . . . 0.0 109.916 179.655 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.8 mt -66.2 -33.31 75.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.218 179.676 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -73.53 -39.5 64.71 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.403 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.0 mmt85 -62.12 -39.8 93.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.453 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -65.38 -47.08 77.58 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.284 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.63 ' OD1' HD12 ' A' ' 27' ' ' LEU . 36.0 m-20 -63.44 -33.47 75.62 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.978 -0.556 . . . . 0.0 110.385 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.14 -53.65 50.11 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.408 HD22 ' HA ' ' B' ' 26' ' ' LEU . 0.1 OUTLIER -66.85 -33.03 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.278 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.839 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.9 mt -61.95 -52.27 64.72 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.91 -43.7 86.36 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.692 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 17.8 tt0 -55.67 -31.87 62.75 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.831 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -85.66 -33.89 21.47 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.123 179.542 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.839 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.1 t -68.73 -33.33 58.99 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.209 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.167 179.812 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 32.2 mtt180 -62.13 -41.19 98.01 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.38 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.09 -34.8 78.42 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.6 mm? . . . . . 0 C--N 1.331 -0.226 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.411 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.088 0 CA-C-O 121.108 0.48 . . . . 0.0 110.408 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.02 -42.02 24.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.469 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -63.53 -41.79 98.45 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.393 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -67.53 -35.54 79.28 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.396 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -61.89 -32.38 72.75 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.535 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.7 ttmm -75.16 -43.28 53.21 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.52 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.421 HD23 ' CD1' ' B' ' 17' ' ' ILE . 14.5 mt -61.96 -47.01 86.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.524 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 54.3 mt -65.17 -53.07 44.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.191 179.875 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.7 p -58.97 -31.37 68.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.806 -179.78 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -73.17 -36.73 66.66 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -72.55 -42.12 65.05 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.45 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -62.05 -41.8 98.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.427 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tp -62.71 -33.12 74.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.338 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.5 mt -68.47 -34.82 76.61 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 29.2 mtm180 -62.44 -42.57 99.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.432 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.1 ttmm -76.7 -32.53 57.94 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.502 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.07 -53.53 54.22 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.527 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.701 ' HA ' HD12 ' A' ' 27' ' ' LEU . 7.2 ptm180 -60.0 -39.85 87.21 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.628 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -62.36 -35.63 79.73 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.371 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -70.76 -32.85 70.12 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.431 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.701 HD12 ' HA ' ' A' ' 24' ' ' ARG . 74.1 mt -62.24 -43.42 98.87 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.378 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.1 mtpp -65.21 -34.22 77.85 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.362 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 33.4 m170 . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.378 179.993 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.5 mttt . . . . . 0 C--O 1.231 0.101 0 CA-C-O 121.018 0.437 . . . . 0.0 110.443 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 10' ' ' ASN . . . . . 0.414 ' OD1' HD12 ' A' ' 13' ' ' LEU . 71.2 m-20 -67.09 -33.09 74.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -67.41 -43.97 79.94 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.467 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.8 p -63.05 -36.68 84.4 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.372 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 23.2 m80 -64.13 -33.09 74.98 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -66.95 -42.97 84.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.534 -179.884 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 81.6 mt-30 -61.42 -53.33 57.9 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.457 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.6 t0 -60.61 -42.73 97.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.341 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.56 -73.78 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.183 179.813 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -29.91 1.31 Allowed 'General case' 0 CA--C 1.533 0.326 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.836 -178.198 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -73.76 -38.73 64.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.192 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -68.49 -38.33 80.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.301 179.792 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 24.8 mmtt -67.69 -37.71 82.69 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.394 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 22.2 mtt-85 -61.58 -35.88 79.08 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.525 -179.913 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -74.18 -49.59 22.88 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.475 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.506 ' HA ' HD12 ' B' ' 27' ' ' LEU . 76.2 m-20 -61.22 -32.55 72.33 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.554 -179.886 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.87 -34.78 77.35 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.522 HD13 ' O ' ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.34 -39.37 28.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.362 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.876 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.2 mt -63.8 -51.8 63.14 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.335 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -57.74 -44.86 86.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.714 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -55.79 -31.48 62.66 Favored 'General case' 0 N--CA 1.464 0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.789 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 -87.56 -33.56 18.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.209 179.675 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.9 t -69.84 -32.77 53.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.172 179.846 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.39 -41.25 93.88 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.384 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.85 -50.69 22.39 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.476 179.985 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 . . . . . 0 N--CA 1.462 0.161 0 CA-C-O 121.034 0.445 . . . . 0.0 110.714 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.51 -44.02 22.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.38 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -65.52 -47.2 76.76 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.521 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -60.06 -34.17 73.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.599 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.73 -40.38 94.86 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 mmmt -63.72 -39.51 94.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.481 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.432 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.7 mt -61.8 -45.57 93.28 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.412 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.421 HG12 ' CE1' ' B' ' 13' ' ' HIS . 76.5 mt -64.55 -51.29 69.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.365 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.0 m -58.64 -46.91 86.08 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.801 -179.568 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.76 -33.91 76.14 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.971 -0.558 . . . . 0.0 110.305 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -75.61 -41.78 53.48 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.306 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -64.78 -32.14 73.69 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.471 179.899 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 tp -75.68 -31.97 59.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.464 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.7 mt -75.08 -44.43 47.46 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.719 -179.786 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.438 ' HA ' HD22 ' B' ' 20' ' ' LEU . 7.4 ptm180 -61.1 -33.43 73.34 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.562 -179.765 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.0 tttp -68.97 -38.9 79.64 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.263 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.6 mmm180 -70.47 -32.76 70.43 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.376 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -61.75 -56.33 20.69 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.734 -0.667 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -61.72 -35.32 77.71 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.416 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.5 tt0 -69.79 -45.8 67.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.229 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.39 -40.1 95.14 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.166 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -71.42 -32.06 67.97 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.455 179.878 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 . . . . . 0 C--N 1.331 -0.21 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.379 179.957 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttt . . . . . 0 N--CA 1.461 0.086 0 CA-C-O 120.996 0.427 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 24.6 m-20 -61.76 -32.65 72.92 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.458 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -73.95 -37.52 64.52 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -73.39 -36.78 66.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.442 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.421 ' CE1' HG12 ' A' ' 14' ' ' ILE . 57.4 m-70 -62.19 -35.83 80.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.52 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 -69.13 -46.41 67.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.746 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -61.73 -50.25 73.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.583 -179.814 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -61.29 -44.04 97.87 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.499 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.492 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.4 mt -60.74 -72.83 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.313 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.492 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.65 -30.21 1.48 Allowed 'General case' 0 CA--C 1.533 0.305 0 CA-C-N 115.28 -0.873 . . . . 0.0 111.714 -178.076 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 36.1 t70 -72.23 -41.02 67.31 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.966 -0.561 . . . . 0.0 109.939 179.446 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.438 HD22 ' HA ' ' A' ' 21' ' ' ARG . 40.0 mt -71.13 -38.96 72.26 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.527 -0.76 . . . . 0.0 110.254 179.688 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 8.2 ttmt -62.78 -43.34 99.06 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.583 -179.861 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -61.43 -36.39 80.23 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.677 -179.728 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -78.6 -49.22 13.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.466 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -61.59 -32.37 72.48 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.87 -49.07 61.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.519 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.25 -32.63 64.83 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.497 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.825 ' O ' HG23 ' B' ' 31' ' ' VAL . 26.3 mt -62.08 -57.7 10.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -57.59 -43.08 84.35 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.637 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 20.6 tm0? -55.76 -29.38 59.5 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.912 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 54.4 mt-30 -94.69 -38.02 11.02 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.295 179.77 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.825 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.2 t -66.5 -32.72 59.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.221 179.782 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -32.55 71.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.552 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.42 -42.75 43.1 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.431 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.476 ' HA ' HD13 ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 C--O 1.232 0.141 0 CA-C-O 121.118 0.485 . . . . 0.0 110.428 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.48 -46.91 52.65 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.501 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -65.38 -33.08 75.12 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.481 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -62.3 -44.52 96.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.41 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 6.6 mm100 -65.01 -33.27 75.65 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.489 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.5 ttmt -71.8 -40.1 69.42 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.463 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.727 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.6 mt -61.56 -38.31 87.03 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.529 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 55.9 mt -74.47 -53.56 16.69 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.378 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.6 t -59.02 -32.5 69.79 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.826 -179.549 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -70.74 -42.37 70.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.37 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -62.78 -36.87 84.52 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.384 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 33.5 t70 -62.7 -38.61 91.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.861 -0.608 . . . . 0.0 110.319 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -62.38 -34.25 76.34 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.407 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.549 HD23 HD22 ' B' ' 24' ' ' ASN . 2.9 mt -79.44 -32.75 42.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.416 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.0 mtp180 -63.44 -38.58 91.68 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.473 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -76.74 -26.2 54.34 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.842 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 25.3 tpt180 -77.8 -42.57 33.39 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.734 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -64.5 -38.94 92.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.87 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -69.2 -32.95 72.56 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.053 0.454 . . . . 0.0 110.36 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -75.03 -36.04 61.9 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.212 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.15 -38.06 81.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.38 179.805 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.1 ttpp -64.53 -34.89 79.29 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.338 179.796 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 39.6 m170 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.509 179.889 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.1 ttmt . . . . . 0 C--O 1.231 0.112 0 CA-C-O 121.058 0.456 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -63.44 -40.81 98.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.428 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.89 -33.84 76.15 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.372 -179.906 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.5 m -73.3 -32.9 64.9 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.561 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.727 ' HB3' HD22 ' A' ' 13' ' ' LEU . 82.5 m-70 -71.04 -32.47 69.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.548 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 30.7 tt0 -68.01 -52.17 38.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.2 tp60 -61.7 -42.59 99.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.386 -179.867 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.418 ' OD1' HD11 ' B' ' 20' ' ' LEU . 5.6 t0 -62.33 -42.64 99.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.355 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.61 HD11 HD23 ' A' ' 13' ' ' LEU . 14.7 mt -58.81 -69.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.34 179.909 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.466 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.85 -29.43 1.36 Allowed 'General case' 0 CA--C 1.535 0.367 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.916 -178.167 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -77.05 -36.97 55.57 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.327 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.418 HD11 ' OD1' ' B' ' 16' ' ' ASP . 13.4 mt -77.15 -34.21 56.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.48 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -46.23 42.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.659 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.3 ttt180 -61.27 -37.86 84.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.697 -179.774 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.466 ' O ' HD12 ' B' ' 27' ' ' LEU . 47.3 tp60 -65.78 -47.94 73.47 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.428 -179.882 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.549 HD22 HD23 ' A' ' 20' ' ' LEU . 60.1 m-20 -72.92 -30.09 63.63 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.788 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -63.23 1.37 Allowed 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.742 -179.753 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.5 pp -60.7 -31.33 70.61 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.741 -179.82 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.815 ' O ' HG23 ' B' ' 31' ' ' VAL . 37.4 mt -70.43 -53.69 15.4 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.515 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.6 -44.52 85.49 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.666 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.26 -31.44 63.58 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.793 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -87.33 -33.95 19.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.207 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.815 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.5 t -71.55 -32.82 47.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.225 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -45.2 85.12 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.414 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.18 -51.67 66.89 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.403 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.3 mp . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.458 -179.989 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 . . . . . 0 CA--C 1.527 0.08 0 CA-C-O 121.045 0.45 . . . . 0.0 110.553 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 -50.17 8.59 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.508 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -61.97 -37.19 83.82 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.433 -179.853 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -70.36 -32.68 70.47 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.572 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.403 ' HA ' HD12 ' A' ' 14' ' ' ILE . 29.6 tt0 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.486 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -75.58 -37.61 59.78 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.423 HD22 ' HB3' ' B' ' 13' ' ' HIS . 35.2 mt -63.53 -41.74 98.46 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.539 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.403 HD12 ' HA ' ' A' ' 11' ' ' GLN . 27.2 mt -64.3 -52.33 57.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.422 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.0 p -58.9 -39.76 82.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.834 -179.635 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -70.71 -50.88 31.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.36 179.855 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -62.12 -34.63 76.71 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.36 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -60.34 -38.59 84.25 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.52 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.4 tt -65.9 -37.33 85.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.358 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.463 HD23 ' HA ' ' A' ' 20' ' ' LEU . 15.5 mt -73.32 -31.68 64.13 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.561 179.886 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.2 mtm105 -61.85 -50.85 70.59 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.483 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.6 pttt -62.03 -31.31 71.69 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.409 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.471 ' NE ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -68.82 -45.77 70.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.331 179.861 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.486 ' NE ' HD23 ' B' ' 20' ' ' LEU . 32.8 ttp180 -69.73 -31.08 68.86 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -60.19 -40.68 90.86 Favored 'General case' 0 N--CA 1.462 0.128 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.8 mm-40 -67.88 -51.21 50.71 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.228 179.846 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.471 HD11 ' NE ' ' A' ' 23' ' ' ARG . 14.7 mt -62.46 -34.39 76.71 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.253 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -30.27 58.55 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.724 -0.671 . . . . 0.0 110.612 179.922 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 . . . . . 0 C--N 1.331 -0.218 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.626 -179.923 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt . . . . . 0 N--CA 1.461 0.091 0 CA-C-O 121.072 0.463 . . . . 0.0 110.473 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 21.8 m-80 -62.98 -37.12 85.84 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.368 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.35 -44.65 95.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 70.8 p -75.98 -31.95 59.23 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.444 179.868 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.423 ' HB3' HD22 ' A' ' 13' ' ' LEU . 8.4 m80 -61.71 -56.46 19.41 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.573 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.3 mm100 -61.17 -47.69 85.01 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.596 -179.881 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.4 tp60 -61.61 -50.14 73.75 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.502 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.578 ' OD2' HD11 ' B' ' 20' ' ' LEU . 19.0 t70 -60.58 -40.4 91.55 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.376 179.827 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.97 -74.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.72 . . . . 0.0 109.958 179.689 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.66 -31.02 2.62 Favored 'General case' 0 CA--C 1.532 0.276 0 CA-C-N 115.266 -0.879 . . . . 0.0 111.73 -178.386 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -75.17 -35.7 61.56 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.222 179.877 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.578 HD11 ' OD2' ' B' ' 16' ' ' ASP . 12.4 mt -62.33 -42.28 99.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.317 179.775 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.1 mttt -64.62 -38.72 91.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.579 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 39.8 mtt-85 -69.06 -37.54 78.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.542 -179.832 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 61.2 tp60 -78.04 -46.0 22.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.51 -179.846 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 11.7 m-20 -61.31 -32.48 72.34 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.547 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.03 -55.91 9.38 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.447 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.463 ' HA ' HD13 ' B' ' 26' ' ' LEU . 4.1 mm? -61.3 -32.62 72.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.423 -179.862 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 29.7 mt -62.77 -52.95 61.22 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.433 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -58.0 -45.6 86.57 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.731 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -55.02 -29.5 57.51 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -91.43 -32.51 15.6 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.325 179.782 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.4 t -71.81 -32.67 45.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.222 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 ptm180 -61.25 -27.18 68.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.868 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.9 35.11 2.11 Favored 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.206 0.527 . . . . 0.0 110.435 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.8 mt . . . . . 0 C--N 1.33 -0.255 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.351 179.972 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 . . . . . 0 N--CA 1.462 0.125 0 CA-C-O 121.086 0.47 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.92 -48.85 74.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.422 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.7 tt0 -62.53 -33.11 74.26 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.42 179.93 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -63.82 -40.76 97.37 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.459 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -62.57 -33.56 75.2 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.397 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mttp -77.99 -34.18 50.97 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.471 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.704 HD23 ' CD1' ' B' ' 17' ' ' ILE . 2.9 mt -63.4 -40.38 97.06 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.6 mt -67.45 -54.97 19.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.462 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 54.4 p -58.78 -31.77 68.7 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.807 -179.635 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 30.1 tt0 -68.91 -34.3 75.17 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.429 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.3 tt0 -72.85 -35.15 67.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.436 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -62.34 -44.27 96.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.397 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.32 -39.04 91.76 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.576 HD23 HD22 ' B' ' 24' ' ' ASN . 2.2 mt -71.62 -31.57 67.03 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.406 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.3 mtp85 -60.89 -51.69 68.21 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.548 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.92 -32.97 74.37 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.352 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -69.29 -41.93 76.16 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.38 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -62.27 -36.73 82.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.469 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -69.99 -46.67 64.68 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -67.44 -41.13 85.26 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.49 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.51 HD22 ' HB3' ' B' ' 27' ' ' LEU . 34.1 mt -62.65 -42.68 99.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.514 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 ttmm -69.66 -33.6 72.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.466 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.4 m170 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.426 -180.0 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 3.4 tptt . . . . . 0 N--CA 1.462 0.129 0 CA-C-O 121.079 0.466 . . . . 0.0 110.504 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.1 m120 -60.95 -32.52 72.04 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.514 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -62.52 -39.91 95.06 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.307 179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.4 m -64.56 -33.46 75.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 -76.91 -41.48 43.39 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.427 179.895 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.7 mt-30 -64.7 -44.22 90.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.638 -179.866 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -59.75 -55.2 37.22 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.7 -179.816 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -61.09 -40.81 95.14 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.368 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.704 ' CD1' HD23 ' A' ' 13' ' ' LEU . 15.3 mt -62.23 -72.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.062 179.859 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.9 OUTLIER -45.33 -29.92 1.16 Allowed 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.192 -0.913 . . . . 0.0 111.815 -178.238 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -73.52 -40.56 63.92 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.084 179.641 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.3 mt -69.52 -44.34 71.23 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.304 179.841 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.503 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 1.7 mmmm -61.06 -35.59 77.34 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.587 -179.858 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 70.8 mtt-85 -61.58 -55.32 32.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.54 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -65.75 -47.47 75.17 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.474 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.576 HD22 HD23 ' A' ' 20' ' ' LEU . 2.9 m-20 -62.33 -31.19 71.78 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.657 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.8 -59.43 5.4 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.534 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.9 mp -63.86 -30.78 71.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.535 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.78 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.5 mt -61.35 -67.26 0.42 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.734 -179.864 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -59.04 -32.51 69.81 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.903 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.9 tt0 -60.74 -31.99 71.28 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.552 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -95.97 -35.82 11.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.422 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.78 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.3 t -69.04 -34.8 65.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -62.38 -33.72 75.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.48 179.899 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.95 -33.28 39.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.462 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.43 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.3 mm? . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 . . . . . 0 N--CA 1.461 0.119 0 CA-C-O 121.042 0.449 . . . . 0.0 110.553 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.12 -48.12 11.73 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.415 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -62.11 -42.97 99.76 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.492 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.97 -32.79 74.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -61.75 -32.86 73.14 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.414 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.9 mttp -75.84 -40.14 55.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.452 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.67 HD22 ' CB ' ' B' ' 13' ' ' HIS . 7.6 mt -60.82 -40.33 92.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.459 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 23.5 mt -67.39 -54.18 26.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.309 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 15.0 m -59.74 -31.9 70.06 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.726 -179.59 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.46 -58.06 8.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.285 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.7 -31.55 71.71 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.538 179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.4 t70 -72.73 -42.44 64.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.394 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.6 tp -62.53 -34.28 76.59 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.297 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 mt -72.69 -31.45 65.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.472 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 61.0 mtp85 -60.87 -52.52 64.73 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.465 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 mmmt -62.46 -32.95 73.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.34 179.876 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 15.1 ttt85 -71.91 -33.42 68.28 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.448 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 51.4 ttp85 -61.99 -50.22 72.93 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -65.7 -33.93 77.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.42 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -64.91 -35.33 80.81 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.37 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.6 mt -70.58 -36.5 73.62 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.418 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -74.3 -32.58 62.92 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 30.1 m-70 . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.548 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.9 mmtt . . . . . 0 N--CA 1.461 0.111 0 CA-C-O 120.994 0.426 . . . . 0.0 110.496 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.2 m-80 -62.93 -34.7 78.02 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.514 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.29 -40.23 93.59 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.476 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -62.19 -33.61 74.86 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.43 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.67 ' CB ' HD22 ' A' ' 13' ' ' LEU . 94.9 m-70 -77.81 -32.84 52.54 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.5 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -67.83 -49.65 61.07 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.551 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -60.6 -39.44 88.15 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.615 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -68.83 -42.49 77.13 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.226 0.536 . . . . 0.0 110.227 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.526 HD11 HD23 ' A' ' 13' ' ' LEU . 20.2 mt -61.59 -73.7 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.258 179.79 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -44.25 -30.3 0.78 Allowed 'General case' 0 CA--C 1.533 0.319 0 CA-C-N 115.141 -0.936 . . . . 0.0 112.072 -178.232 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -74.7 -40.41 61.37 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.306 179.822 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 48.5 mt -66.36 -44.12 84.07 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.273 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.477 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 35.4 mttm -61.33 -30.53 70.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.541 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 2.7 tmm_? -66.83 -56.17 11.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.417 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.416 ' OE1' HD11 ' B' ' 27' ' ' LEU . 3.6 tm0? -62.3 -37.42 85.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.362 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 8.4 m-20 -75.08 -29.62 60.7 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.584 -179.906 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.477 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -59.19 -57.78 11.54 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.781 -179.788 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 pp -63.19 -30.85 71.92 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.956 -0.565 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.484 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.6 mt -63.78 -66.29 0.56 Allowed 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.725 -179.862 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.33 -31.17 67.3 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.993 -179.762 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -57.81 -32.5 67.63 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.544 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -86.33 -32.93 20.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.201 179.641 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.484 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.1 t -68.55 -34.54 65.91 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.179 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.313 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.77 -32.35 71.66 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.515 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.46 -33.19 75.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.382 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.487 ' HA ' HD13 ' B' ' 34' ' ' LEU . 3.4 mm? . . . . . 0 C--N 1.33 -0.26 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.268 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 pt20 . . . . . 0 N--CA 1.462 0.16 0 CA-C-O 121.04 0.447 . . . . 0.0 110.679 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.32 40.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.486 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -62.17 -34.75 77.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.479 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.65 ' HA ' HD12 ' A' ' 13' ' ' LEU . 22.0 tt0 -68.27 -38.05 81.33 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.461 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 13.7 tt0 -61.67 -32.63 72.81 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.499 -179.875 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.63 -38.95 58.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.515 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.65 HD12 ' HA ' ' A' ' 10' ' ' GLU . 11.4 mt -60.2 -41.2 92.48 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.666 -179.812 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.3 mt -69.9 -51.46 39.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.36 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' SER . . . . . 0.612 ' O ' HD12 ' A' ' 19' ' ' LEU . 24.8 t -58.72 -45.65 89.14 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.921 -179.453 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.34 -35.16 76.64 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.65 -36.35 78.46 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.344 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -63.14 -39.66 95.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.342 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.612 HD12 ' O ' ' A' ' 15' ' ' SER . 2.7 mp -62.14 -42.83 99.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.456 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.458 HD11 ' HG2' ' B' ' 21' ' ' LYS . 11.5 mt -67.55 -32.28 72.94 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.472 179.899 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.7 mtp180 -61.45 -48.16 82.39 Favored 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.455 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 ptpt -76.33 -29.0 57.1 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.645 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.5 ttt85 -60.89 -58.6 7.75 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.503 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.601 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -61.37 -31.8 71.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.578 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 21.0 mt-10 -61.05 -35.52 77.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.565 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -76.84 -38.28 54.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.393 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.601 HD12 ' HA ' ' A' ' 24' ' ' ARG . 28.6 mt -63.44 -39.46 94.54 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.417 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 32.8 mttt -67.07 -35.71 80.41 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.416 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.8 m-70 . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.453 -179.987 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.2 tptt . . . . . 0 N--CA 1.461 0.095 0 CA-C-O 121.023 0.439 . . . . 0.0 110.363 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 64.6 m-80 -70.35 -32.81 70.68 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.462 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -62.22 -47.58 83.8 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.427 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.3 p -62.36 -32.85 73.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.487 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.456 ' O ' HD12 ' B' ' 17' ' ' ILE . 36.1 m-70 -65.63 -46.06 80.7 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.5 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 mm100 -59.62 -32.04 70.05 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.676 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -32.62 50.1 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.514 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.503 ' OD1' HD11 ' B' ' 20' ' ' LEU . 2.3 t70 -70.62 -47.69 58.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.632 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -60.34 -71.53 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.531 0.237 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.356 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -44.68 -29.8 0.82 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.29 -0.868 . . . . 0.0 112.112 -178.082 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.9 t70 -76.7 -38.77 53.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.121 0.486 . . . . 0.0 110.303 179.845 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.503 HD11 ' OD1' ' B' ' 16' ' ' ASP . 20.0 mt -70.3 -35.66 73.82 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.305 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.458 ' HG2' HD11 ' A' ' 20' ' ' LEU . 19.8 mmtt -72.38 -35.66 68.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.488 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.7 ttt180 -61.72 -38.13 86.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.404 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 16.9 mm100 -70.21 -42.58 72.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.368 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -70.09 -31.81 69.57 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.495 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -48.88 79.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.976 -0.557 . . . . 0.0 110.536 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -79.18 -35.31 42.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.789 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.1 mt -62.48 -55.93 22.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.408 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -57.16 -44.08 83.13 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.647 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -55.11 -31.33 61.16 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.778 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -86.43 -34.17 20.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.18 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.789 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.7 t -67.52 -33.09 60.09 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.213 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.242 179.758 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -61.85 -32.79 73.16 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.439 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.33 -51.61 19.9 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.475 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? . . . . . 0 C--N 1.331 -0.239 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 39.0 mt-30 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 121.131 0.491 . . . . 0.0 110.434 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.05 -39.56 94.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.459 179.903 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -67.49 -45.47 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.477 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.417 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.2 tt0 -64.42 -43.38 94.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.447 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.2 tt0 -61.52 -32.7 72.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.426 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -81.21 -40.08 24.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.493 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.596 HD23 ' CD1' ' B' ' 17' ' ' ILE . 10.1 mt -61.62 -47.6 84.68 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.512 -179.912 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.417 HD11 ' HG2' ' A' ' 10' ' ' GLU . 50.1 mt -64.79 -52.32 55.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.388 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.0 m -59.41 -38.14 79.82 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.745 -179.669 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -70.09 -37.44 75.4 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.41 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -68.55 -35.0 76.81 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.337 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -62.21 -44.79 95.79 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.39 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.3 tp -62.0 -32.56 73.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.469 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.415 HD13 ' HB2' ' B' ' 20' ' ' LEU . 6.7 mt -70.82 -32.75 69.91 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.478 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 52.4 mtm-85 -62.43 -51.81 66.03 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -61.8 -32.82 73.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.475 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.4 ttt180 -70.88 -43.22 68.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.482 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.5 ttt-85 -69.17 -33.07 72.82 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.458 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -62.54 -37.35 85.76 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.516 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.7 mm-40 -75.17 -39.66 60.12 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.473 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 45.9 mt -62.1 -36.48 81.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -70.07 -32.29 70.31 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.467 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.8 m-70 . . . . . 0 C--N 1.332 -0.181 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.565 -179.882 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.461 0.122 0 CA-C-O 121.125 0.488 . . . . 0.0 110.413 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 29.1 m-20 -68.01 -32.94 73.68 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.379 179.887 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.2 m-20 -62.16 -46.25 89.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.769 -0.651 . . . . 0.0 110.322 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 44.1 p -62.37 -33.15 74.17 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.368 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 16.5 m-70 -64.13 -38.95 92.91 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.406 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -66.36 -39.03 88.9 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.696 -0.684 . . . . 0.0 110.608 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -60.42 -55.61 31.39 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.633 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -60.33 -40.24 89.95 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.324 179.845 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.596 ' CD1' HD23 ' A' ' 13' ' ' LEU . 16.8 mt -62.8 -74.16 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 115.755 -0.657 . . . . 0.0 109.96 179.706 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.41 -31.07 2.43 Favored 'General case' 0 CA--C 1.535 0.376 0 CA-C-N 115.235 -0.893 . . . . 0.0 111.79 -178.189 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -71.75 -36.58 70.46 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.275 179.779 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.415 ' HB2' HD13 ' A' ' 20' ' ' LEU . 36.9 mt -68.78 -47.27 66.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.344 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.3 mttm -61.77 -41.21 97.41 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.595 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -61.88 -35.01 77.07 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.459 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -82.18 -46.87 13.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.383 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -63.24 -41.91 99.13 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.36 -50.55 71.12 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.346 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.1 mt -66.03 -33.53 76.0 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.307 179.88 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.802 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.9 mt -64.84 -57.22 9.44 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.33 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -58.22 -43.38 87.68 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.592 179.885 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.7 tp-100 -55.58 -31.42 62.2 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.826 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -87.93 -33.85 18.33 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.152 179.703 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.802 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -71.01 -33.17 50.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.193 179.798 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmp_? -72.55 -37.44 68.27 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.353 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.72 -53.86 14.0 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.439 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.404 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.347 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.958 0.409 . . . . 0.0 110.489 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.49 -42.07 53.82 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.96 -0.563 . . . . 0.0 110.428 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.83 -40.89 96.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.406 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -64.25 -33.7 76.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.296 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -62.6 -32.78 73.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.39 -42.17 62.44 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.454 -179.916 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.5 mt -62.05 -41.25 97.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.454 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 20.2 mt -68.05 -55.19 17.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 p -59.66 -34.18 72.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.775 -179.673 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -74.59 -43.01 57.65 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.365 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -66.21 -36.8 83.99 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.428 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -63.78 -37.25 86.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.408 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.53 -44.32 96.65 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.431 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.83 -31.35 71.91 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.543 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 75.1 mtt180 -61.11 -49.54 76.87 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.548 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt -62.21 -42.63 99.48 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.406 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 -66.26 -32.58 74.08 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.501 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 35.7 ttt180 -65.0 -57.27 9.14 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.466 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.09 -31.92 71.59 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.593 -179.822 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 mm-40 -74.7 -33.03 62.34 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.451 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.98 -32.93 72.85 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.457 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.0 tmmm? -77.62 -32.81 53.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.9 m170 . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.348 -179.983 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 29.9 mmtt . . . . . 0 C--O 1.231 0.089 0 CA-C-O 121.167 0.508 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.3 m-20 -66.54 -31.65 72.51 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.522 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -60.72 -56.37 22.12 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.48 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.6 t -61.64 -32.97 73.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.471 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.476 ' O ' HD12 ' B' ' 17' ' ' ILE . 18.6 m-70 -62.56 -53.85 48.57 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.482 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 20.2 tm0? -58.23 -31.11 67.05 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.847 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -70.28 -43.96 69.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.458 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -62.4 -47.31 84.68 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.535 -179.873 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.1 mp -58.72 -72.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.441 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.11 -29.17 1.42 Allowed 'General case' 0 CA--C 1.535 0.371 0 CA-C-N 115.347 -0.842 . . . . 0.0 111.854 -178.233 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.3 t70 -77.37 -36.21 53.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.134 0.492 . . . . 0.0 110.407 179.882 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -71.93 -40.21 68.9 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.519 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 10.6 mmtp -61.62 -42.97 99.64 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.493 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.6 tpp180 -62.08 -34.61 76.62 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.505 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -53.4 8.68 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.428 179.874 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.22 -32.48 72.26 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.468 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -42.88 94.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.4 tp -67.46 -47.45 70.08 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.424 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.8 mp -62.2 -48.08 81.6 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.397 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -59.14 -44.09 92.05 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.414 179.895 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -56.11 -33.56 65.22 Favored 'General case' 0 N--CA 1.464 0.268 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.726 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 44.0 mt-30 -83.75 -34.03 24.93 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.105 179.558 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.8 t -71.26 -33.17 49.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.636 -0.711 . . . . 0.0 110.106 179.815 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.48 -38.53 91.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.416 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.31 -37.6 74.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.434 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 mt . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.373 179.953 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 . . . . . 0 N--CA 1.462 0.141 0 CA-C-O 121.147 0.499 . . . . 0.0 110.701 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.1 -46.54 77.3 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.166 179.757 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -65.18 -38.28 90.01 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.361 179.806 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.469 ' HG2' HD11 ' A' ' 14' ' ' ILE . 10.4 tt0 -70.72 -33.16 70.56 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.3 179.905 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.1 mt-30 -61.21 -32.52 72.29 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.438 179.851 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mmtp -81.74 -32.39 31.57 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.454 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.5 mt -73.84 -48.33 31.98 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.445 -179.916 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.469 HD11 ' HG2' ' A' ' 10' ' ' GLU . 48.0 mt -62.56 -51.66 69.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.241 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 97.2 p -59.26 -32.14 69.72 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.659 -179.664 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -71.68 -45.82 60.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.341 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -67.45 -36.94 82.19 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.407 179.906 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -62.01 -36.43 81.52 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.38 179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.6 tt -66.62 -35.98 81.49 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.287 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -72.67 -32.24 65.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.425 179.871 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -61.72 -43.4 98.93 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.465 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -68.05 -33.9 75.43 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.04 -34.01 74.53 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.422 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.8 ttt-85 -69.26 -41.46 76.87 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.365 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.78 -35.75 80.82 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.418 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -67.94 -36.26 79.83 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.398 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.414 HD23 ' HA ' ' A' ' 27' ' ' LEU . 57.7 mt -64.1 -43.92 93.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.465 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 -34.66 78.73 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.47 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m-70 . . . . . 0 C--N 1.33 -0.27 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.438 -179.964 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mmtp . . . . . 0 C--O 1.232 0.139 0 CA-C-O 121.119 0.485 . . . . 0.0 110.438 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 10.9 m120 -69.63 -36.29 75.99 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.299 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -61.81 -44.25 97.22 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.509 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 p -62.01 -32.77 73.29 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.421 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 14.3 m-70 -65.24 -40.73 94.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.437 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -66.93 -36.59 82.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.655 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -61.8 -46.23 90.4 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.498 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.58 -39.03 89.7 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.259 179.896 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.532 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.1 mt -62.14 -74.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.557 -0.747 . . . . 0.0 109.964 179.676 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.532 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.5 m-20 -45.5 -29.97 1.3 Allowed 'General case' 0 CA--C 1.534 0.355 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.684 -178.306 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -73.26 -39.94 65.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.193 179.804 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 39.7 mt -64.69 -39.15 93.17 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.317 179.817 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 12.3 mttm -65.95 -32.36 73.81 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.73 -0.668 . . . . 0.0 110.469 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 46.7 ttt85 -62.19 -51.41 67.91 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -66.9 -44.42 80.84 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.425 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.55 ' HA ' HD12 ' B' ' 27' ' ' LEU . 3.1 m-20 -65.03 -33.71 76.68 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.556 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.8 -55.57 28.62 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.529 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mp -62.79 -32.11 73.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.413 -179.872 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.881 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.3 mt -61.33 -63.0 1.43 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.547 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -58.3 -44.53 88.6 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.56 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.1 tt0 -55.35 -31.85 62.07 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.884 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.8 tp-100 -86.87 -34.65 19.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.019 179.66 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.881 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.5 t -69.1 -33.23 57.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.662 -0.699 . . . . 0.0 110.136 179.82 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -32.85 73.09 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.416 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.31 -38.56 90.56 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.459 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.409 ' HA ' HD13 ' B' ' 34' ' ' LEU . 4.0 mm? . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.461 0.11 0 CA-C-O 121.065 0.46 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.25 -46.37 13.78 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.41 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -64.96 -34.22 77.9 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -76.36 -44.55 35.94 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.387 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -62.11 -34.15 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -68.7 -37.63 79.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.371 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.767 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.5 mt -62.95 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.45 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.6 mt -66.97 -56.75 12.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.265 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 49.7 m -60.53 -30.9 70.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.731 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -61.4 -58.12 9.48 Favored 'General case' 0 C--O 1.232 0.162 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.507 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -61.41 -31.6 71.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.551 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -64.6 -34.81 79.13 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.324 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.7 mt -67.0 -43.16 83.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.257 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -63.74 -33.43 75.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.297 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -62.76 -40.3 96.84 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.387 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.9 mtmt -62.64 -39.03 92.55 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.4 179.8 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 tpt180 -66.22 -32.79 74.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.432 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.6 ttt-85 -61.78 -44.17 97.4 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.439 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -70.84 -42.36 70.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.385 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 24.1 mt-30 -64.34 -35.24 80.23 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.36 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -62.56 -42.22 99.4 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 mttt -62.68 -33.59 75.38 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.372 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.6 m-70 . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.393 -179.968 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 18.1 mtpp . . . . . 0 C--O 1.23 0.074 0 CA-C-O 121.022 0.439 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 32.2 m-80 -62.34 -33.69 75.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.455 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.24 -40.38 74.49 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.472 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.2 m -63.0 -36.51 83.79 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.767 ' HB3' HD22 ' A' ' 13' ' ' LEU . 86.8 m-70 -68.31 -32.88 73.33 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.535 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -63.54 -44.25 94.75 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.452 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -62.25 -46.75 87.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.399 179.908 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -61.79 -39.78 92.9 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.151 179.867 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.512 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.8 mm -61.77 -74.02 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.662 -0.699 . . . . 0.0 109.96 179.748 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.512 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.0 m-20 -46.68 -29.23 1.78 Allowed 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.129 -0.941 . . . . 0.0 111.652 -178.178 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.98 -36.9 64.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.251 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -69.55 -49.97 49.22 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.435 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.423 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 29.2 mttt -61.37 -36.54 80.52 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.532 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 22' ' ' ARG . . . . . 0.461 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.7 ttt-85 -62.18 -41.6 98.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.406 -179.858 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -72.75 -50.63 23.33 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.466 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -63.46 -31.87 73.16 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.546 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -66.23 0.57 Allowed 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.523 -179.915 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.461 HD23 ' O ' ' B' ' 22' ' ' ARG . 2.6 pp -60.44 -30.08 69.42 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.789 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.82 ' O ' HG23 ' B' ' 31' ' ' VAL . 14.7 mt -61.4 -56.61 18.42 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.477 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -58.3 -44.24 88.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.657 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -54.2 -30.72 50.85 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.982 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 mm100 -89.61 -33.59 16.62 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.158 179.792 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.82 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.3 t -71.01 -33.2 50.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.126 179.91 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 tpt180 -66.35 -38.72 88.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.438 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.81 -67.21 0.8 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.466 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.475 HD12 ' N ' ' B' ' 34' ' ' LEU . 10.9 mp . . . . . 0 C--N 1.331 -0.235 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.378 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 121.048 0.451 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.85 -46.41 88.04 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.382 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -64.58 -38.91 92.63 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.487 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -70.95 -34.35 71.37 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.38 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.411 ' HA ' HD12 ' A' ' 14' ' ' ILE . 1.5 tp-100 -62.04 -32.82 73.36 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.46 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.6 mtmm -78.65 -38.81 38.7 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.519 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.435 HD23 ' CD1' ' B' ' 17' ' ' ILE . 4.6 mt -61.62 -43.01 99.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.531 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.411 HD12 ' HA ' ' A' ' 11' ' ' GLN . 15.6 mt -63.9 -55.44 22.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.5 m -60.43 -33.68 72.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.932 -0.577 . . . . 0.0 110.648 -179.666 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -67.5 -35.98 80.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.3 tm-20 -66.82 -39.17 87.59 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.462 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -62.34 -40.24 95.73 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.51 -33.07 74.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.291 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 mt -68.66 -36.54 78.71 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 45.1 mtm180 -61.92 -37.61 85.31 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.3 mttt -77.61 -31.31 52.83 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.465 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -60.95 -57.56 12.14 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 115.967 -0.56 . . . . 0.0 110.558 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -31.5 71.28 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.626 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -62.07 -41.35 98.08 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.271 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.6 tt0 -79.37 -32.95 43.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.36 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 17.2 mt -62.88 -54.25 41.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -32.6 72.23 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.481 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.5 m170 . . . . . 0 C--N 1.331 -0.209 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.338 179.913 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? . . . . . 0 C--O 1.23 0.079 0 CA-C-O 121.067 0.461 . . . . 0.0 110.381 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -66.79 -31.65 72.42 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -60.96 -46.09 92.1 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.525 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.5 p -63.47 -33.43 75.56 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.364 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.0 m-70 -66.79 -36.76 83.13 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.497 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -70.19 -33.79 72.15 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.529 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.54 -54.01 50.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.651 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.404 ' OD1' HD11 ' B' ' 20' ' ' LEU . 4.9 t70 -62.2 -41.1 98.05 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.34 179.787 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.481 HG22 ' N ' ' B' ' 18' ' ' ASP . 12.6 mt -62.14 -70.1 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.073 179.852 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.481 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.49 -37.72 5.54 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.353 -0.839 . . . . 0.0 111.707 -178.112 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -64.51 -39.05 93.05 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.306 0.574 . . . . 0.0 109.844 179.575 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.404 HD11 ' OD1' ' B' ' 16' ' ' ASP . 38.2 mt -75.57 -35.41 60.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.115 179.657 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -73.27 -38.4 65.94 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.502 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.4 mtp180 -61.71 -42.14 98.54 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.473 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.52 ' OE1' HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -68.33 -32.46 72.59 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.43 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -80.81 -31.66 35.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.516 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.86 -42.24 97.49 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.592 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.1 mt -78.56 -32.55 47.87 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.454 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.724 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.0 mt -62.53 -56.37 18.59 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.365 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.56 -31.28 70.4 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.794 -179.865 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 34.5 mt-30 -60.08 -36.19 76.84 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.489 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -84.53 -36.53 22.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.724 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.4 t -62.75 -36.07 73.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.129 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 mmt180 -66.34 -40.23 89.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.419 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.42 -33.7 67.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.394 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.2 mp . . . . . 0 C--N 1.331 -0.217 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.39 -179.946 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 . . . . . 0 N--CA 1.46 0.051 0 CA-C-O 121.146 0.498 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.54 -44.53 96.89 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.486 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -71.85 -32.93 68.01 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.375 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -71.55 -40.78 69.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.507 ' HA ' HD12 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -61.86 -32.0 72.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.394 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.3 tptt -72.19 -32.73 67.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.51 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.407 HD22 ' HB3' ' B' ' 13' ' ' HIS . 2.0 mt -72.15 -39.15 68.95 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.526 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 11' ' ' GLN . 37.8 mt -64.16 -53.01 48.82 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.286 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.0 p -59.65 -32.17 70.2 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.582 -179.777 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -64.91 -35.56 81.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.265 179.834 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 39.1 tt0 -70.27 -42.72 71.76 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.328 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.4 t0 -62.34 -39.75 94.11 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.334 179.875 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.403 HD23 ' O ' ' A' ' 19' ' ' LEU . 4.8 tt -62.79 -37.75 87.94 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.279 179.849 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.413 HD21 ' CG ' ' B' ' 21' ' ' LYS . 9.5 mt -63.05 -33.95 76.53 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.689 -0.687 . . . . 0.0 110.182 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.0 mtt85 -64.77 -37.05 86.3 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.166 179.889 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -62.4 -41.92 99.04 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.304 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.5 tpt180 -62.71 -34.99 78.3 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.282 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -62.88 -53.43 54.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.323 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -67.29 -35.79 80.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.331 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 -61.4 -39.44 90.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.426 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.5 mt -62.75 -51.31 67.65 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.354 179.784 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 42.1 tttm -62.87 -38.78 92.25 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.253 179.904 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.0 m-70 . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.508 179.896 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tttp . . . . . 0 N--CA 1.461 0.116 0 CA-C-O 121.045 0.45 . . . . 0.0 110.434 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.7 m-80 -67.6 -35.26 78.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.462 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -69.49 -37.64 77.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.3 p -69.33 -35.93 76.42 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.445 -179.887 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.407 ' HB3' HD22 ' A' ' 13' ' ' LEU . 50.4 m-70 -62.47 -35.1 78.27 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.384 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -70.41 -36.18 73.88 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.609 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -61.79 -54.45 42.09 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.552 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -61.38 -38.97 88.97 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.198 179.786 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.491 HG22 ' N ' ' B' ' 18' ' ' ASP . 15.3 mt -62.51 -72.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.888 179.669 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.491 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -47.73 -28.48 2.5 Favored 'General case' 0 CA--C 1.534 0.363 0 CA-C-N 115.128 -0.942 . . . . 0.0 111.725 -178.134 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -76.43 -31.64 57.99 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.549 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -74.13 -34.61 63.96 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.352 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.413 ' CG ' HD21 ' A' ' 20' ' ' LEU . 34.8 mttp -69.61 -47.53 63.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.548 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ptt180 -59.11 -32.09 69.51 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.626 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 55.0 tp60 -77.83 -46.45 21.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.206 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -63.22 -33.42 75.45 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.376 179.902 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.67 -32.92 73.09 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.401 179.883 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -37.97 68.85 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.486 179.877 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.704 ' O ' HG23 ' B' ' 31' ' ' VAL . 92.2 mt -63.6 -50.67 68.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -60.46 -31.45 70.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.679 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -59.6 -47.36 85.89 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.517 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -69.47 -33.57 73.09 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.289 179.728 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.704 HG23 ' O ' ' B' ' 27' ' ' LEU . 39.0 t -69.68 -34.31 60.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.151 179.897 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.2 ttm180 -67.5 -32.2 72.86 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.468 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.88 32.95 2.71 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.445 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 14.9 mt . . . . . 0 C--N 1.33 -0.249 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.403 179.953 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 121.138 0.494 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.19 -45.16 20.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.461 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -62.42 -33.37 74.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.351 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.676 ' OE2' HD11 ' A' ' 14' ' ' ILE . 3.9 tt0 -78.01 -32.02 50.86 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.45 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -60.2 -35.17 74.79 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.587 -179.865 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -81.83 -29.65 32.51 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.649 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.82 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.0 mt -75.73 -43.93 44.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.391 179.904 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' OE2' ' A' ' 10' ' ' GLU . 11.1 mt -62.48 -49.96 81.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.346 179.797 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.3 t -57.52 -37.9 73.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.85 -179.541 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -65.62 -43.18 90.35 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.257 179.79 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -61.79 -39.7 92.65 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.24 179.865 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 27.6 t70 -60.97 -33.84 73.83 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.338 179.897 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.497 HD23 ' C ' ' A' ' 19' ' ' LEU . 8.9 tt -62.67 -45.16 94.09 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.751 -0.659 . . . . 0.0 110.011 179.804 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.1 mt -72.92 -33.9 66.25 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.679 -0.692 . . . . 0.0 110.196 179.688 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -64.25 -44.22 92.46 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.242 179.886 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.9 tmmm? -62.27 -34.36 76.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.389 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 54.5 ttt180 -70.37 -33.52 71.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.392 179.695 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 ttp85 -65.47 -55.52 17.48 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.369 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -61.56 -31.81 71.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.569 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.6 tt0 -66.73 -40.71 88.47 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.8 mt -65.16 -39.04 92.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.42 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.7 tmtt? -69.4 -38.86 78.15 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.806 -0.633 . . . . 0.0 110.429 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 24.4 m170 . . . . . 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.386 -179.958 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.151 0 CA-C-O 121.006 0.431 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -62.85 -35.23 79.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.434 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -63.19 -43.7 97.43 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.481 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 52.2 p -64.78 -33.02 75.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.82 ' HB3' HD22 ' A' ' 13' ' ' LEU . 40.7 m-70 -64.54 -36.47 84.33 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.364 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.3 mt-30 -69.79 -40.88 75.73 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.5 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -62.57 -41.86 99.2 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.521 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.2 -39.59 90.78 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -61.66 -75.03 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.782 -0.645 . . . . 0.0 109.978 179.678 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.91 -29.69 1.48 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 115.229 -0.896 . . . . 0.0 111.704 -178.381 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.83 -39.9 66.2 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.125 179.669 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.2 mt -65.93 -41.12 91.75 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.236 179.774 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -61.75 -33.39 73.98 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 -63.63 -55.14 25.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.527 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.465 HE22 HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -62.73 -43.65 98.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.403 -179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 -61.88 -34.49 76.11 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.22 -32.66 73.86 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.423 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.47 ' HA ' HD13 ' B' ' 26' ' ' LEU . 1.9 mm? -69.94 -40.23 75.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.824 ' O ' HG23 ' B' ' 31' ' ' VAL . 13.9 mt -62.49 -54.33 41.56 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -58.55 -43.99 89.51 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.622 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.2 tp-100 -54.36 -40.01 67.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.862 -179.824 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 40.7 mm-40 -75.92 -33.66 59.89 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.12 179.463 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.824 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -71.59 -32.79 46.95 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.685 -0.688 . . . . 0.0 110.211 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.71 -36.6 76.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.368 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.3 -35.52 79.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.377 -179.898 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.6 mm? . . . . . 0 C--N 1.33 -0.242 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 . . . . . 0 C--O 1.23 0.052 0 CA-C-O 121.115 0.484 . . . . 0.0 110.481 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.59 -55.09 12.76 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.464 -179.934 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -61.3 -31.54 71.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.704 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -61.16 -57.3 13.05 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.621 -179.854 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -61.05 -30.56 70.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.707 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -32.37 53.7 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.488 -179.897 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.716 HD22 ' HB3' ' B' ' 13' ' ' HIS . 20.6 mt -73.72 -42.51 61.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.544 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.1 mt -63.3 -51.1 75.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 41.8 t -58.08 -44.48 87.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.754 -179.443 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -67.68 -46.75 71.41 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.247 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 -62.49 -32.65 73.59 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.36 179.831 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -61.71 -40.14 93.98 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.389 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.0 tt -62.62 -50.96 69.16 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.185 179.784 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.546 HD21 ' HG2' ' B' ' 21' ' ' LYS . 9.9 mt -63.58 -32.63 74.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.274 179.748 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.5 mtp180 -61.72 -35.13 77.17 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.37 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -68.61 -43.67 75.91 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.388 179.744 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -44.02 82.71 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.218 179.828 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.688 ' HG3' HD23 ' B' ' 20' ' ' LEU . 0.1 OUTLIER -60.64 -35.55 76.47 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.501 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -61.5 -45.77 92.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.595 -179.831 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -61.16 -43.7 98.47 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.499 -179.856 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 48.1 mt -66.94 -32.43 73.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.551 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.4 ttmt -80.54 -32.62 36.7 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.471 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.7 m-70 . . . . . 0 C--N 1.329 -0.285 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.548 -179.879 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt . . . . . 0 C--O 1.232 0.142 0 CA-C-O 121.031 0.443 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 13.4 m-80 -72.29 -35.9 68.81 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -62.26 -37.06 84.02 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.3 m -73.32 -30.29 63.26 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.51 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.716 ' HB3' HD22 ' A' ' 13' ' ' LEU . 21.0 m-70 -59.6 -47.68 84.64 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.626 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -65.67 -48.74 71.08 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.509 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 -61.68 -44.58 96.68 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.43 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -60.97 -39.26 88.88 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.368 179.845 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.526 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.0 mt -62.28 -75.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.037 179.708 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.526 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.82 -32.58 2.65 Favored 'General case' 0 CA--C 1.534 0.344 0 CA-C-N 115.194 -0.912 . . . . 0.0 111.784 -178.326 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.1 t70 -70.26 -37.74 74.95 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.251 179.762 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.688 HD23 ' HG3' ' A' ' 24' ' ' ARG . 12.0 mt -62.13 -60.22 3.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.413 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.546 ' HG2' HD21 ' A' ' 20' ' ' LEU . 1.7 mmtm -57.3 -31.24 65.46 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.918 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 4.0 mmm180 -63.71 -64.91 0.77 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.686 -179.754 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -27.27 66.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.07 -179.688 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -64.85 -32.79 74.65 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.032 0.444 . . . . 0.0 110.344 179.877 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.21 -47.19 37.0 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.126 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mp -69.36 -33.94 73.83 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.316 179.777 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.846 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.1 mt -62.62 -46.44 88.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.293 179.822 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.67 -44.46 85.74 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.566 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -56.58 -36.65 69.6 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.683 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -81.4 -36.34 29.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.189 179.66 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.846 HG23 ' O ' ' B' ' 27' ' ' LEU . 49.1 t -69.14 -31.88 51.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.244 179.81 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.2 tpt180 -60.71 -33.73 73.31 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.73 -179.898 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.99 -70.3 0.74 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.655 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.494 HD21 ' HA ' ' B' ' 31' ' ' VAL . 60.8 mt . . . . . 0 C--N 1.331 -0.219 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.451 -179.883 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 121.144 0.497 . . . . 0.0 110.37 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.47 -40.7 76.96 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.371 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -74.08 -33.68 63.74 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.482 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -64.53 -50.48 67.17 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 30.5 tt0 -62.31 -32.82 73.62 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.2 tttm -67.8 -37.68 82.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.393 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.582 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.1 mt -65.05 -39.29 93.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.432 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.1 mt -67.98 -55.72 15.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.207 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.331 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.6 p -59.68 -33.25 71.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.628 -179.761 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.66 -47.69 52.6 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -66.56 -36.33 82.41 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.347 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -60.33 -31.71 70.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.671 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.74 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.2 tt -73.77 -37.09 65.11 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.439 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.2 mt -67.37 -47.56 70.03 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.396 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.6 ptm180 -60.94 -31.64 71.18 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.666 -179.884 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 28.6 tttm -64.92 -41.48 95.51 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.456 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.3 ttt85 -65.96 -32.69 74.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.452 179.892 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 11.8 ttt-85 -62.13 -41.16 97.99 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.59 -35.79 77.83 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.395 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -74.44 -35.18 63.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.404 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.473 HD13 ' HB2' ' B' ' 27' ' ' LEU . 21.7 mt -63.79 -37.31 86.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.435 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -68.6 -41.24 79.87 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.3 m-70 . . . . . 0 C--N 1.331 -0.227 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.436 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt . . . . . 0 N--CA 1.461 0.078 0 CA-C-O 121.051 0.453 . . . . 0.0 110.447 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 48.9 m-20 -61.35 -39.54 90.99 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.537 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -65.84 -53.11 44.24 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 72.2 p -66.2 -31.15 71.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.624 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -60.51 -38.04 83.08 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.56 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -72.22 -36.92 69.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.439 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -64.81 -51.12 63.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.446 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -60.45 -40.59 91.72 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.42 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.582 ' CD1' HD23 ' A' ' 13' ' ' LEU . 19.6 mt -62.21 -74.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.69 -0.686 . . . . 0.0 109.971 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.86 -29.68 1.45 Allowed 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.174 -0.921 . . . . 0.0 111.857 -178.256 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.2 t70 -73.96 -37.92 64.35 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.267 179.93 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.5 mt -66.6 -40.54 88.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.381 179.866 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.522 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 27.1 mttt -61.8 -36.53 81.37 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.452 -179.91 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 44.1 ttt180 -62.0 -53.07 60.74 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.529 -179.858 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -63.89 -51.56 63.98 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.51 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.04 -30.97 70.63 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.619 -179.877 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.29 -45.82 92.0 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.742 -179.882 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mp -73.11 -31.52 64.37 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.673 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.79 ' O ' HG23 ' B' ' 31' ' ' VAL . 94.1 mt -67.06 -58.5 4.79 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.593 -179.836 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.45 -33.36 69.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.933 -179.74 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -61.4 -32.64 72.58 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.452 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -94.34 -40.32 10.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.79 HG23 ' O ' ' B' ' 27' ' ' LEU . 40.5 t -62.25 -33.02 56.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.201 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.268 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 43.7 ttt85 -60.78 -32.05 71.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.52 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.24 -32.86 74.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.462 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.442 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.1 mm? . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.334 179.897 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 . . . . . 0 C--O 1.233 0.191 0 CA-C-O 121.033 0.444 . . . . 0.0 110.366 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.18 -34.45 49.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.46 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -74.94 -32.72 61.82 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.327 -179.944 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.532 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.5 tt0 -70.11 -46.28 65.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.536 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.6 pt20 -60.88 -31.21 70.69 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.699 -179.943 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.4 tptt -77.19 -33.69 56.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.534 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.9 mt -72.87 -42.32 63.8 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.556 -179.921 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.532 HD11 ' HG2' ' A' ' 10' ' ' GLU . 13.8 mt -64.16 -54.76 27.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.382 -179.898 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -59.31 -35.51 73.93 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.726 -179.598 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -68.02 -43.36 78.97 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.345 179.919 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -66.76 -35.9 81.18 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.346 179.844 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -66.19 -35.77 81.33 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.241 179.933 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -61.82 -44.51 96.71 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.357 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.75 -36.96 82.53 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.362 179.934 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 87.6 mtt180 -62.3 -33.22 74.25 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.363 179.886 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -64.99 -45.86 83.88 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.255 179.856 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.1 ttt85 -62.19 -36.24 81.3 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.714 -0.675 . . . . 0.0 110.298 179.9 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.585 ' NH1' HD22 ' B' ' 20' ' ' LEU . 5.1 ttm105 -63.82 -34.17 77.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.226 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.58 -35.95 82.34 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.168 179.89 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -78.38 -32.6 48.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.371 179.782 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.428 HD12 ' HA ' ' A' ' 24' ' ' ARG . 16.1 mt -62.13 -55.69 26.26 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.449 179.897 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.65 -29.58 69.35 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.691 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.3 m170 . . . . . 0 C--N 1.333 -0.141 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.426 179.891 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 46.2 mttm . . . . . 0 N--CA 1.462 0.141 0 CA-C-O 121.129 0.49 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 021 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 39.0 m-80 -71.7 -30.33 65.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.657 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -60.44 -54.62 43.43 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.617 -179.86 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.3 t -60.66 -32.7 71.88 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.639 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 28.7 m-70 -64.72 -52.83 55.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.504 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -62.14 -34.43 76.36 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.591 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -60.55 -54.38 46.17 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.599 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -61.59 -40.12 93.65 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.246 179.825 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.521 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.8 mt -62.19 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.012 179.755 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.521 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.6 OUTLIER -45.02 -30.21 1.0 Allowed 'General case' 0 CA--C 1.535 0.379 0 CA-C-N 115.207 -0.906 . . . . 0.0 111.832 -178.275 . . . . . . . . 3 3 . 1 . 021 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -74.47 -40.38 61.91 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.991 -0.55 . . . . 0.0 110.159 179.691 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.585 HD22 ' NH1' ' A' ' 24' ' ' ARG . 29.3 mt -65.45 -46.28 80.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.151 179.681 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.6 tptp -58.01 -36.13 72.24 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.73 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.45 -34.27 76.86 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.165 179.822 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.2 mm100 -70.63 -56.53 6.26 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.692 -0.686 . . . . 0.0 110.557 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.4 ' ND2' ' NH2' ' A' ' 24' ' ' ARG . 36.1 m-20 -61.4 -32.46 72.4 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.496 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -54.05 48.69 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.558 -179.951 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.07 -32.96 71.3 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.494 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.4 mt -67.15 -47.75 70.11 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.396 179.936 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 28' ' ' GLU . . . . . 0.6 ' HA ' HG12 ' B' ' 31' ' ' VAL . 3.3 tp10 -66.98 -45.93 76.15 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.399 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 38.3 tt0 -59.51 -22.33 61.48 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.745 -0.662 . . . . 0.0 111.156 -179.913 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -99.43 -46.27 5.55 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-O 120.978 0.418 . . . . 0.0 110.991 -179.659 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' B' ' 28' ' ' GLU . 2.8 p -54.67 -33.5 27.6 Favored 'Isoleucine or valine' 0 CA--C 1.538 0.494 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.426 -179.217 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 25.4 ptt180 -61.29 -31.56 71.39 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.567 -179.899 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.89 -36.35 72.71 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.398 179.941 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 . . . . . 0 N--CA 1.463 0.175 0 CA-C-O 120.977 0.417 . . . . 0.0 110.538 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.07 -50.0 57.81 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -69.89 -32.9 71.48 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.441 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 tt0 -72.73 -39.3 67.02 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.88 -32.29 72.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.486 -179.948 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -78.08 -33.07 50.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' B' ' 13' ' ' HIS . 28.1 mt -73.63 -46.51 46.42 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.517 -179.884 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 35.4 mt -62.75 -51.11 76.12 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.367 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.1 m -58.73 -36.72 74.76 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.748 -179.713 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.1 -45.56 66.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.294 179.89 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 tt0 -62.4 -34.94 77.73 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.316 179.932 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -62.39 -36.66 82.99 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.349 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 mt -62.68 -49.91 73.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.212 179.864 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.5 mt -64.45 -33.03 74.93 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.325 179.851 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 53.9 mtp180 -61.98 -42.32 99.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.38 179.938 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.36 -37.03 84.11 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.38 179.902 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.3 tpt180 -69.63 -33.01 72.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.375 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 33.0 ttt180 -67.13 -46.89 72.74 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.44 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -62.06 -42.12 98.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.4 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -64.43 -44.16 92.05 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.344 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.402 HD23 ' HA ' ' A' ' 27' ' ' LEU . 35.0 mt -63.05 -36.57 84.01 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.44 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.9 ttpt -63.81 -38.28 90.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.396 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 80.3 m-70 . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.419 179.943 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 84.4 mttt . . . . . 0 C--O 1.231 0.084 0 CA-C-O 121.046 0.451 . . . . 0.0 110.478 . . . . . . . . . 0 0 . 1 . 022 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.6 m-20 -61.26 -41.58 97.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.449 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.18 -48.69 78.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.288 179.929 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.4 m -63.19 -32.32 73.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.373 179.796 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.602 ' HB3' HD22 ' A' ' 13' ' ' LEU . 6.0 m80 -61.59 -48.2 82.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.392 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 -59.36 -31.54 69.3 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.762 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -71.63 -40.9 69.44 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.462 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.446 ' OD1' HD11 ' B' ' 20' ' ' LEU . 1.9 t70 -61.51 -45.89 92.31 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.505 -179.886 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.558 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -58.91 -73.75 0.06 OUTLIER 'Isoleucine or valine' 0 CA--C 1.532 0.25 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.242 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.558 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.83 -29.39 1.34 Allowed 'General case' 0 CA--C 1.533 0.289 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.887 -178.44 . . . . . . . . 3 3 . 1 . 022 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -78.59 -36.95 43.58 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.282 179.809 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.446 HD11 ' OD1' ' B' ' 16' ' ' ASP . 28.3 mt -66.02 -44.1 85.69 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.967 -0.561 . . . . 0.0 110.347 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 32.7 mttm -62.3 -48.97 77.54 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.534 -179.807 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 ttp180 -62.25 -34.62 76.88 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.516 -179.83 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 62.3 tp60 -75.84 -51.46 12.5 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.475 -179.936 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -62.32 -34.59 76.92 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.5 -179.895 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.86 -44.9 68.88 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.498 -179.922 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.584 HD23 ' O ' ' B' ' 26' ' ' LEU . 3.5 tt -68.93 -33.18 73.32 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.508 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.768 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.7 mt -62.06 -53.04 61.14 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.529 -179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -57.19 -44.14 83.33 Favored 'General case' 0 N--CA 1.464 0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.714 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tp-100 -54.92 -31.75 60.48 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.8 179.96 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -84.3 -33.84 23.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.126 179.6 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.768 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.6 t -63.7 -35.25 72.25 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.13 179.824 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.09 -33.1 75.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.426 179.903 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.65 -56.26 5.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.487 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.4 mm? . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.408 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 pt20 . . . . . 0 CA--C 1.528 0.104 0 CA-C-O 121.05 0.452 . . . . 0.0 110.564 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.89 -41.76 28.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.987 -0.552 . . . . 0.0 110.491 179.927 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -64.74 -32.67 74.46 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.488 -179.913 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -72.05 -35.34 69.29 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.511 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -65.11 -41.5 94.84 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.466 -179.925 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 ttmm -73.92 -32.78 63.69 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.39 -179.865 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.509 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.4 mt -62.7 -46.17 89.37 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.417 -179.889 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 14.8 mt -61.99 -52.9 54.97 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.448 -179.773 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m -56.95 -30.65 64.24 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.944 -179.537 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -69.76 -57.46 5.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.331 179.909 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -61.27 -32.24 72.06 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.437 179.932 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.41 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 19.9 t70 -61.2 -35.19 76.51 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.578 -179.902 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 13.4 mt -73.61 -29.08 62.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.811 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.482 HD11 ' CG ' ' B' ' 21' ' ' LYS . 7.2 mt -81.77 -45.22 15.92 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.992 -179.675 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.41 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 13.7 ptt180 -59.3 -31.94 69.59 Favored 'General case' 0 C--O 1.233 0.212 0 CA-C-O 121.09 0.471 . . . . 0.0 110.625 -179.582 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.6 tmtp? -76.38 -34.74 58.87 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.417 0.627 . . . . 0.0 109.542 179.222 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.708 ' CD ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -60.3 -54.6 43.83 Favored 'General case' 0 C--N 1.334 -0.106 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.348 179.694 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.687 ' HA ' HD12 ' A' ' 27' ' ' LEU . 5.9 ptp180 -60.11 -27.15 66.79 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.592 179.847 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -59.79 -34.88 73.61 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 121.367 0.603 . . . . 0.0 109.587 178.927 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.1 tt0 -85.84 -35.64 20.51 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.438 -0.801 . . . . 0.0 109.909 179.106 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.708 HD11 ' CD ' ' A' ' 23' ' ' ARG . 61.7 mt -60.91 -40.8 94.52 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.016 179.473 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.0 mmtp -74.12 -32.19 63.08 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.488 -0.778 . . . . 0.0 110.267 179.934 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.9 m-70 . . . . . 0 C--N 1.331 -0.207 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.896 179.868 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.9 mttp . . . . . 0 C--O 1.23 0.068 0 CA-C-O 121.015 0.436 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -74.06 -36.56 64.36 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.365 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.72 -49.46 74.98 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.335 179.929 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.4 t -61.68 -32.83 73.04 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.487 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.509 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.3 m-70 -61.43 -38.1 85.91 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.527 179.86 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -71.5 -44.63 64.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.242 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -62.39 -40.62 97.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.4 179.824 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -61.88 -40.81 96.68 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.255 179.674 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.479 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.0 mm -59.05 -70.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.084 179.725 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.479 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.38 -31.39 1.63 Allowed 'General case' 0 CA--C 1.533 0.322 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.728 -178.22 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.6 t0 -71.44 -41.33 69.61 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.296 0.569 . . . . 0.0 109.946 179.576 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.471 HD22 ' NE ' ' A' ' 24' ' ' ARG . 52.5 mt -70.64 -70.2 0.32 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.478 -0.783 . . . . 0.0 110.103 179.506 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.482 ' CG ' HD11 ' A' ' 20' ' ' LEU . 19.5 mttt -43.52 -29.78 0.5 Allowed 'General case' 0 N--CA 1.473 0.69 0 CA-C-N 115.778 -0.646 . . . . 0.0 112.281 -179.746 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 64.6 ttp85 -86.25 -35.29 20.07 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.983 0.421 . . . . 0.0 110.783 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 72.4 tp60 -71.2 -35.2 71.47 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.834 -179.712 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.425 ' OD1' HD12 ' A' ' 27' ' ' LEU . 20.1 m-20 -78.89 -32.68 45.94 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 121.109 0.481 . . . . 0.0 110.285 179.883 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.06 -32.88 73.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 179.862 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 mt -82.76 -35.05 26.91 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.337 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 82.7 mt -71.41 -52.99 15.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.353 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -57.61 -44.24 85.33 Favored 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 115.894 -0.593 . . . . 0.0 110.699 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 30.0 tt0 -56.84 -32.8 66.13 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.664 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 30' ' ' GLN . . . . . 0.591 ' OE1' HD13 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -84.88 -34.72 22.53 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.014 179.698 . . . . . . . . 3 3 . 1 . 023 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -70.52 -32.9 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.14 179.68 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.3 mmt85 -63.34 -40.44 97.31 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.385 179.889 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.42 -34.48 76.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.408 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.591 HD13 ' OE1' ' B' ' 30' ' ' GLN . 7.3 mp . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.455 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.081 0.467 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.54 -42.1 68.33 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.513 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -75.83 -35.0 60.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.428 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -63.6 -53.23 54.85 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.369 -179.951 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.549 ' HA ' HD12 ' A' ' 14' ' ' ILE . 14.0 tt0 -61.48 -32.09 72.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.524 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.3 tttp -71.62 -43.09 66.8 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.494 -179.859 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' B' ' 13' ' ' HIS . 11.0 mt -61.27 -32.69 72.52 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.527 -179.847 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.549 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -75.36 -56.59 8.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.337 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.6 m -59.97 -35.32 74.74 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.694 -179.734 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -64.97 -40.03 94.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.346 179.885 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -62.43 -47.73 82.81 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.406 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -60.95 -33.12 72.69 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.388 179.908 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 9.7 tp -60.51 -33.84 73.22 Favored 'General case' 0 C--N 1.332 -0.176 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.276 179.771 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.472 HD23 HD22 ' B' ' 24' ' ' ASN . 6.2 mt -78.06 -27.11 48.59 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.597 179.634 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -60.15 -53.84 53.01 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 121.166 0.508 . . . . 0.0 110.51 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tptp -70.32 -34.34 72.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.3 ttt85 -63.29 -44.93 93.63 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.53 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.4 ttp85 -62.15 -33.28 74.19 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.436 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -66.54 -43.47 85.04 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -66.12 -33.32 75.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.426 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 27' ' ' LEU . 37.3 mt -62.5 -36.39 82.39 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.409 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.48 -32.83 70.52 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.43 -179.92 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.425 179.966 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.8 ttpt . . . . . 0 C--O 1.231 0.103 0 CA-C-O 121.084 0.469 . . . . 0.0 110.546 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.8 m-20 -69.83 -33.69 72.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.391 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -63.01 -52.73 61.8 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.394 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.5 t -61.7 -33.09 73.4 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.582 179.928 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.44 ' HB3' HD22 ' A' ' 13' ' ' LEU . 7.1 m80 -62.45 -43.1 99.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.504 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -67.7 -32.69 73.51 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.657 -0.701 . . . . 0.0 110.472 -179.932 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 tt0 -61.65 -54.35 44.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.424 -179.893 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -61.92 -39.53 92.36 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.086 179.785 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.4 mm -62.03 -73.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.719 . . . . 0.0 109.949 179.673 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.52 -29.85 1.28 Allowed 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.167 -0.924 . . . . 0.0 111.767 -178.244 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -74.15 -39.14 63.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.287 179.818 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.2 mt -67.19 -44.98 78.26 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.46 179.907 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 26.1 mttp -61.52 -34.42 75.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.577 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 33.3 ttt85 -62.87 -42.91 99.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.438 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 13.5 mm100 -69.35 -45.89 68.33 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.475 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.472 HD22 HD23 ' A' ' 20' ' ' LEU . 36.6 m-20 -67.85 -32.3 72.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.521 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -42.84 99.35 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.46 -179.81 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 16.5 tp -70.22 -41.69 73.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.412 -179.933 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.801 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.1 mt -65.63 -54.24 30.43 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.429 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -58.56 -44.48 89.74 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.672 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.6 mm-40 -54.19 -32.13 54.82 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.88 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -85.03 -33.52 22.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.041 179.494 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.801 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.3 t -71.06 -33.29 50.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.189 179.819 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -42.71 99.33 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.518 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.84 -59.22 5.16 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.467 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.417 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.4 mm? . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.341 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.3 tm0? . . . . . 0 C--O 1.231 0.097 0 CA-C-O 121.106 0.479 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.53 -37.18 57.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.425 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 25.8 tt0 -67.07 -34.23 77.21 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.42 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -74.58 -44.56 50.22 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.8 tt0 -61.41 -32.49 72.44 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.46 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -72.0 -36.41 69.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.477 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.5 mt -67.81 -45.37 74.94 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.476 -179.869 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.5 mt -65.15 -52.56 51.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.292 -179.897 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.8 p -59.17 -31.33 68.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.79 -179.567 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -80.43 -34.63 35.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.415 179.933 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -76.61 -37.65 56.06 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.374 -179.919 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -67.78 -42.64 81.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.451 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 tp -62.63 -32.95 74.08 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.439 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.1 mt -68.56 -34.26 75.53 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.458 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 43.1 mtm180 -62.92 -48.41 79.05 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.441 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -63.83 -37.0 85.77 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 24.3 tpt180 -68.35 -35.91 78.45 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.421 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 15.9 ttp85 -62.23 -33.95 75.55 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.47 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -74.23 -49.79 21.81 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.462 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -65.52 -36.57 84.22 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.456 -179.91 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.493 ' HB3' HD22 ' B' ' 27' ' ' LEU . 14.1 mt -62.6 -39.86 95.1 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.492 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -69.88 -33.03 71.68 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.389 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 32.2 m-70 . . . . . 0 C--N 1.33 -0.263 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.556 179.971 . . . . . . . . 0 0 . 1 . 025 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? . . . . . 0 C--O 1.232 0.164 0 CA-C-O 121.079 0.466 . . . . 0.0 110.413 . . . . . . . . . 0 0 . 1 . 025 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 -69.36 -34.13 74.12 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.444 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -63.56 -33.42 75.56 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.541 179.912 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.4 m -73.05 -33.02 65.44 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.348 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 38.1 m80 -72.36 -33.27 67.15 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.41 -179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -66.57 -44.37 82.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.55 -179.929 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -62.17 -52.66 62.93 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.384 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.84 -40.02 93.85 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.325 179.801 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.495 HG22 ' N ' ' B' ' 18' ' ' ASP . 14.5 mt -61.53 -71.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.71 -0.677 . . . . 0.0 109.99 179.763 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.495 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -44.64 -30.51 0.93 Allowed 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.136 -0.938 . . . . 0.0 111.751 -178.299 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -73.59 -42.74 61.17 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.982 179.581 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -68.98 -42.94 75.88 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.187 179.688 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.474 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 14.2 tptt -62.2 -34.19 75.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.447 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.9 tpt180 -61.92 -56.19 21.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.463 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.574 ' O ' HD12 ' B' ' 27' ' ' LEU . 3.2 tt0 -63.0 -48.51 78.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.432 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.81 -33.29 73.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.566 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.474 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.12 -32.56 72.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.601 -179.936 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.464 HD13 ' O ' ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.12 -33.47 38.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.313 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.3 mp -70.75 -52.58 19.88 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.608 -179.875 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -59.5 -41.29 89.53 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.334 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -57.53 -31.65 66.29 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.442 -0.799 . . . . 0.0 110.721 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -90.1 -38.04 13.82 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.229 179.831 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.2 t -66.46 -38.11 81.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.183 179.882 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.6 mtp180 -65.87 -33.2 75.29 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.453 -179.918 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.66 -36.37 73.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.39 179.915 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 29.5 mt . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.378 -180.0 . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 . . . . . 0 N--CA 1.461 0.08 0 CA-C-O 121.128 0.489 . . . . 0.0 110.57 . . . . . . . . . 0 0 . 1 . 026 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.96 -43.96 64.36 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.729 -0.668 . . . . 0.0 110.468 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -66.87 -39.73 87.62 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -65.64 -34.38 78.07 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.467 179.984 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 36.3 tt0 -64.21 -33.23 75.32 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.479 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mmtm -78.74 -37.03 42.3 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.541 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 21.5 mt -62.99 -52.37 63.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.426 HG12 ' CE1' ' B' ' 13' ' ' HIS . 75.9 mt -62.66 -47.12 94.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.438 -179.905 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 74.2 m -57.96 -54.65 44.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.909 -179.45 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.9 mt-10 -62.4 -40.5 96.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.303 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -65.91 -31.71 72.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.481 179.93 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -61.77 -43.11 99.49 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.442 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 7.5 mp -62.01 -54.35 42.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.324 179.89 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -61.74 -31.84 72.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.34 179.865 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -61.58 -43.85 98.1 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.339 179.866 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.0 ttpt -62.07 -32.72 73.28 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.323 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.3 mmm-85 -68.91 -37.91 79.23 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.362 179.888 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.402 ' NE ' HD23 ' B' ' 20' ' ' LEU . 28.4 ttp180 -80.12 -32.32 39.07 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.504 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -60.81 -43.97 97.48 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.562 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.58 -36.66 70.95 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 31.6 mt -69.56 -42.78 74.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.98 -35.81 79.61 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 20.1 m170 . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.438 -179.975 . . . . . . . . 0 0 . 1 . 026 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.7 tptm . . . . . 0 N--CA 1.463 0.191 0 CA-C-O 121.007 0.432 . . . . 0.0 110.752 . . . . . . . . . 0 0 . 1 . 026 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -70.65 -34.03 71.61 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.535 -179.83 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -68.59 -49.65 57.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.472 179.927 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 6.0 t -61.11 -33.35 73.24 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.499 -179.947 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 13.1 m-70 -61.45 -42.42 98.73 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.693 -179.89 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -65.06 -58.14 6.84 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.86 -179.538 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 pt20 -58.23 -40.09 80.81 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.058 -179.51 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 16' ' ' ASP . . . . . 0.598 ' OD2' HD11 ' B' ' 20' ' ' LEU . 21.8 t70 -58.15 -42.17 85.34 Favored 'General case' 0 N--CA 1.463 0.216 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.636 -179.762 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.545 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -60.92 -76.42 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.324 179.859 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.545 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -46.2 -29.42 1.57 Allowed 'General case' 0 CA--C 1.532 0.284 0 CA-C-N 115.284 -0.871 . . . . 0.0 111.842 -178.224 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -75.68 -37.02 59.9 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.28 179.938 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.598 HD11 ' OD2' ' B' ' 16' ' ' ASP . 14.0 mt -61.74 -41.28 97.46 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.47 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -66.82 -50.74 61.63 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.59 -179.911 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.0 mmm180 -62.4 -41.09 98.41 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.573 -179.904 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -68.63 -51.2 44.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.528 -179.914 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -62.7 -39.35 93.74 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.435 -179.845 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -50.5 73.45 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.702 -179.93 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.439 HD23 ' O ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -74.86 -29.7 61.11 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.679 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.5 mt -60.06 -57.07 14.4 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.654 -179.823 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -59.8 -40.92 89.98 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-O 121.298 0.57 . . . . 0.0 110.159 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.0 mt-30 -57.71 -32.24 67.19 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.393 -0.821 . . . . 0.0 110.619 180.0 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 30' ' ' GLN . . . . . 0.428 ' HG3' HD23 ' B' ' 34' ' ' LEU . 3.6 tp-100 -88.61 -39.69 13.89 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.111 179.631 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.6 t -64.73 -33.13 61.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.162 179.887 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.62 -43.34 23.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.327 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.99 -52.01 65.74 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.476 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.1 mm? . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.369 -179.967 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 121.107 0.479 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 027 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.87 -40.94 65.22 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.479 179.893 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -70.51 -33.16 70.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -62.31 -53.61 52.61 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.371 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 12.2 pt20 -61.42 -30.76 70.77 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.479 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -72.94 -43.86 61.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.068 -0.514 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.425 HD22 ' HB3' ' B' ' 13' ' ' HIS . 23.9 mt -60.65 -36.8 79.58 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.537 -179.856 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 29.0 mt -72.04 -56.09 11.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.362 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.7 m -60.34 -40.44 90.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.784 -179.719 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -61.53 -32.22 72.27 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.521 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.64 -42.24 67.84 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.412 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -62.83 -39.5 94.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.414 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.8 tp -62.67 -35.83 80.92 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.407 -179.831 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.492 HD11 ' HE2' ' B' ' 21' ' ' LYS . 2.7 mt -71.24 -34.88 71.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.548 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 48.1 mtm180 -61.54 -45.0 96.02 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -69.78 -33.15 72.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.357 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 ttt85 -72.46 -37.86 68.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 52.2 ttt-85 -61.79 -34.96 76.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.389 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -74.4 -46.09 42.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.423 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -63.56 -38.55 91.57 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.455 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.3 mt -62.29 -39.82 94.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.377 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 48.3 tttt -70.16 -41.4 73.87 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.379 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 m-70 . . . . . 0 C--N 1.33 -0.245 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.439 -179.964 . . . . . . . . 0 0 . 1 . 027 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 mttt . . . . . 0 C--O 1.232 0.142 0 CA-C-O 121.074 0.464 . . . . 0.0 110.66 . . . . . . . . . 0 0 . 1 . 027 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 41.8 m-20 -61.87 -33.66 74.61 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.672 -179.886 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -62.09 -53.45 55.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.495 -179.91 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 61.3 p -61.65 -31.72 71.85 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.522 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.473 ' O ' HD13 ' B' ' 17' ' ' ILE . 12.4 m-70 -61.81 -49.27 77.01 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.546 -179.922 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.4 tt0 -58.85 -32.97 69.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.788 -179.732 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -61.69 -52.81 62.77 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.546 -179.921 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.08 -42.88 99.66 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.494 -179.873 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.3 mp -61.91 -68.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.159 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 5.4 m-20 -45.6 -43.07 11.93 Favored 'General case' 0 CA--C 1.533 0.296 0 CA-C-N 115.506 -0.77 . . . . 0.0 111.875 -178.414 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 19' ' ' ASP . . . . . 0.403 ' HA ' ' HG2' ' B' ' 22' ' ' ARG . 5.8 t70 -61.82 -32.54 72.86 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.405 179.89 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -79.39 -35.14 41.16 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.114 179.771 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.492 ' HE2' HD11 ' A' ' 20' ' ' LEU . 40.3 mmtt -73.51 -46.33 48.5 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.734 -0.666 . . . . 0.0 110.402 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 22' ' ' ARG . . . . . 0.44 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.1 OUTLIER -62.5 -33.49 74.98 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.376 -179.956 . . . . . . . . 3 3 . 1 . 027 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.13 -53.59 8.08 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.336 179.784 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -63.03 -32.58 73.98 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.446 179.823 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.94 -48.81 78.72 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.463 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.44 HD13 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -61.42 -39.84 92.25 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.416 -179.945 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.804 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.7 mt -68.11 -53.21 27.02 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.457 179.962 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -58.26 -44.65 88.46 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.665 -179.958 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 tp60 -54.89 -31.6 60.05 Favored 'General case' 0 N--CA 1.465 0.307 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.865 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.41 -34.13 23.58 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.055 179.598 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.804 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -64.5 -33.06 60.45 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.205 179.763 . . . . . . . . 2 2 . 1 . 027 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 31.4 mmm-85 -69.01 -40.97 78.36 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.511 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -41.19 98.14 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.337 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 . . . . . 0 C--O 1.232 0.145 0 CA-C-O 121.078 0.466 . . . . 0.0 110.474 . . . . . . . . . 0 0 . 1 . 028 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.45 -45.29 31.96 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -67.57 -39.53 84.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.406 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -62.18 -40.12 94.96 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.457 179.917 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.433 ' HA ' HD12 ' A' ' 14' ' ' ILE . 45.2 tt0 -62.14 -32.62 73.24 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.461 -179.937 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 tmtt? -76.57 -34.99 58.45 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.374 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 40.5 mt -65.25 -40.09 93.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.45 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.433 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -65.96 -54.68 24.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.355 179.905 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 p -59.82 -31.63 69.89 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.672 -179.727 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -62.96 -57.41 10.85 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.384 -179.962 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -61.28 -31.13 70.95 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.576 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.5 t0 -62.22 -42.24 99.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.37 179.916 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tt -63.36 -36.74 84.71 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.351 179.891 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.493 HD21 ' HG2' ' B' ' 21' ' ' LYS . 4.6 mt -64.56 -35.59 81.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.324 179.861 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.8 mtm180 -62.84 -38.51 91.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.393 179.913 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -42.77 99.64 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.456 179.908 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -68.6 -32.75 72.87 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.373 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 30.0 ttt180 -61.34 -59.72 4.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.489 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.401 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.0 mt-10 -62.82 -40.17 96.58 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.468 -179.922 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 -62.58 -37.64 86.99 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.467 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 8.8 mt -62.36 -46.54 88.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.417 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 25.9 ttpt -66.95 -34.3 77.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.461 179.906 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' A' A ' 29' ' ' HIS . . . . . 0.401 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 24.2 m-70 . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.334 -179.923 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 11.3 mptt . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.069 0.462 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 028 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -75.11 -32.73 61.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.419 -179.91 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -62.31 -37.07 84.16 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.383 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 43.5 p -73.84 -33.01 63.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.414 179.912 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m-70 -62.9 -50.16 71.96 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -62.01 -31.94 72.37 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.617 -179.85 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -51.42 63.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 22.5 t70 -60.92 -40.09 91.86 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.338 179.745 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.9 mt -62.36 -74.75 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.043 179.697 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.76 -29.8 1.42 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.126 -0.943 . . . . 0.0 111.878 -178.365 . . . . . . . . 3 3 . 1 . 028 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -73.42 -38.62 65.49 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.196 179.825 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 27.4 mt -65.42 -40.67 93.65 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.488 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.493 ' HG2' HD21 ' A' ' 20' ' ' LEU . 36.6 mtmt -62.69 -34.15 76.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.519 179.94 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 22' ' ' ARG . . . . . 0.462 ' O ' HD12 ' B' ' 26' ' ' LEU . 11.5 mmt180 -62.74 -51.1 68.47 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.423 -179.921 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.452 ' OE1' HD13 ' B' ' 27' ' ' LEU . 1.4 tm0? -62.36 -50.02 73.25 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.545 -179.943 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 77.2 m-20 -64.76 -31.4 72.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.811 -0.632 . . . . 0.0 110.658 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.88 -39.29 88.68 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.566 -179.878 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.462 HD12 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -71.59 -48.57 47.36 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.437 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.9 mp -62.93 -47.18 84.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.327 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -58.39 -43.99 88.77 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.59 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.2 mt-30 -55.17 -39.58 69.7 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.672 -179.925 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -76.61 -33.83 58.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.071 179.643 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.3 t -71.63 -32.92 47.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.665 -0.698 . . . . 0.0 110.201 179.858 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.54 -42.64 78.14 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.504 179.954 . . . . . . . . 2 2 . 1 . 028 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.67 -52.0 65.02 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.503 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.479 179.994 . . . . . . . . 0 0 . 1 . 029 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 121.051 0.453 . . . . 0.0 110.411 . . . . . . . . . 0 0 . 1 . 029 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.71 -41.51 79.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.435 179.927 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -72.33 -40.23 67.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 26.1 tt0 -62.81 -45.38 92.88 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.423 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.431 ' HA ' HD12 ' A' ' 14' ' ' ILE . 44.9 mt-30 -61.9 -41.02 97.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.457 -179.978 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -69.17 -34.82 75.55 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.526 HD23 ' OE2' ' A' ' 16' ' ' GLU . 12.5 mt -61.69 -32.44 72.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.541 -179.953 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.431 HD12 ' HA ' ' A' ' 11' ' ' GLN . 45.6 mt -72.4 -46.65 55.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.414 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 m -58.29 -48.16 81.35 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.927 -0.579 . . . . 0.0 111.045 -179.196 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.526 ' OE2' HD23 ' A' ' 13' ' ' LEU . 11.1 pt-20 -60.65 -32.57 71.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.826 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -67.32 -34.89 78.29 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.332 179.953 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.8 t70 -71.03 -39.58 72.24 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.36 179.914 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.16 -38.79 90.39 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.336 179.925 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.43 ' HA ' HD23 ' A' ' 20' ' ' LEU . 12.8 mt -73.37 -31.6 64.03 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.353 179.901 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtp85 -60.39 -55.34 34.7 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.487 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -62.2 -31.35 71.86 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.457 179.924 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -50.28 66.85 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.351 179.891 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 64.1 ttt180 -62.08 -38.34 88.47 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.0 mt-10 -60.99 -35.86 77.93 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.943 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tm0? -64.36 -43.05 95.76 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.361 -179.93 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 89.8 mt -62.16 -37.51 85.5 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.376 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.5 -33.04 73.11 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.412 179.975 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.7 m-70 . . . . . 0 C--N 1.331 -0.233 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.288 179.874 . . . . . . . . 0 0 . 1 . 029 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 4.6 tptt . . . . . 0 C--O 1.232 0.137 0 CA-C-O 121.081 0.467 . . . . 0.0 110.532 . . . . . . . . . 0 0 . 1 . 029 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.9 m-80 -62.57 -39.7 94.51 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.503 -179.982 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -62.02 -44.68 96.21 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.21 -32.71 74.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.728 -0.669 . . . . 0.0 110.367 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.451 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.7 m80 -68.47 -52.57 30.95 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.432 -179.958 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -59.3 -30.84 68.62 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.793 179.976 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -67.11 -47.31 71.52 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.462 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -60.68 -47.46 86.14 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.642 -179.87 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.527 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -59.61 -72.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.395 -179.904 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.527 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.5 m-20 -45.36 -29.72 1.13 Allowed 'General case' 0 CA--C 1.534 0.33 0 CA-C-N 115.473 -0.785 . . . . 0.0 111.88 -178.126 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -74.91 -39.86 61.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.053 179.68 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -69.09 -37.71 78.59 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.157 179.747 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 tptm -62.95 -44.28 96.49 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.48 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.5 mtt180 -62.4 -35.52 79.48 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.456 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -78.33 -41.37 33.8 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -65.39 -33.23 75.47 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.56 179.946 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.4 -39.63 24.67 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.446 179.977 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.0 tp -71.91 -36.15 69.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 36.8 mt -65.87 -57.44 7.89 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.432 179.978 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -58.12 -44.53 87.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.71 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -55.52 -32.04 62.58 Favored 'General case' 0 N--CA 1.465 0.309 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.755 -179.949 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -86.24 -39.06 16.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.149 179.669 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -61.89 -32.68 54.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.198 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.292 179.81 . . . . . . . . 2 2 . 1 . 029 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 tpt85 -73.54 -30.91 63.37 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.717 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.01 31.15 3.11 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.795 -179.916 . . . . . . . . 1 1 . 1 . 029 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.332 -0.167 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.213 179.839 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.1 tt0 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 121.069 0.461 . . . . 0.0 110.455 . . . . . . . . . 0 0 . 1 . 030 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.22 -36.46 24.6 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.462 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.1 tt0 -68.42 -51.28 45.53 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.48 -179.993 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.457 ' HG2' HD11 ' A' ' 14' ' ' ILE . 15.9 tt0 -62.11 -32.27 72.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.427 -179.981 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -61.3 -38.52 87.13 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.512 179.927 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.9 mttm -83.33 -32.9 26.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.407 179.938 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.573 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.9 mt -65.84 -47.25 75.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.453 179.998 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.457 HD11 ' HG2' ' A' ' 10' ' ' GLU . 33.8 mt -65.27 -48.91 81.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.9 m -59.52 -41.53 90.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.702 -179.622 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.454 ' HA ' HD12 ' A' ' 19' ' ' LEU . 25.6 tt0 -74.24 -41.03 61.97 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.298 179.946 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -66.59 -37.83 85.73 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -62.56 -37.07 84.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.454 HD12 ' HA ' ' A' ' 16' ' ' GLU . 34.4 mt -61.84 -51.73 67.03 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.323 179.935 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.465 HD22 ' CA ' ' B' ' 21' ' ' LYS . 4.4 mt -68.04 -33.0 73.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.329 179.852 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.49 ' HG3' HD13 ' B' ' 20' ' ' LEU . 44.1 mtp85 -62.21 -42.32 99.19 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.355 179.898 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.1 ttmt -62.22 -46.19 90.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.515 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 23' ' ' ARG . . . . . 0.409 ' HD3' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -64.31 -39.85 94.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.352 179.916 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.586 ' HG3' HD23 ' B' ' 20' ' ' LEU . 1.0 OUTLIER -64.11 -32.84 74.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.351 -179.949 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -65.02 -39.65 93.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.409 179.982 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -66.46 -47.25 73.72 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.394 -179.949 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.409 HD12 ' HD3' ' A' ' 23' ' ' ARG . 3.7 mt -61.94 -33.38 74.18 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.468 -179.958 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.6 ttpt -81.67 -31.23 32.35 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.526 179.993 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.6 m-70 . . . . . 0 C--N 1.331 -0.212 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.623 -179.986 . . . . . . . . 0 0 . 1 . 030 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.4 tttp . . . . . 0 N--CA 1.462 0.128 0 CA-C-O 121.031 0.443 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 030 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -64.59 -46.36 83.04 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.367 -179.906 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.42 -39.62 93.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.403 179.886 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.0 p -75.95 -28.69 58.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.617 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.573 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.9 m-70 -59.58 -41.45 90.25 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.166 0.508 . . . . 0.0 110.654 -179.986 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -74.47 -48.29 28.28 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.534 -179.821 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.3 tp-100 -61.96 -45.26 94.43 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.541 -179.832 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -61.61 -44.37 97.12 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.445 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 23.0 mt -58.69 -74.07 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.332 -0.193 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.398 179.854 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.73 -29.45 1.29 Allowed 'General case' 0 CA--C 1.534 0.348 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.761 -178.253 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -74.94 -38.75 61.66 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.207 179.804 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.586 HD23 ' HG3' ' A' ' 24' ' ' ARG . 13.4 mt -68.1 -52.81 30.72 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.362 179.929 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.465 ' CA ' HD22 ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.23 -32.4 71.09 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.711 -179.813 . . . . . . . . 3 3 . 1 . 030 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 6.9 tpt180 -73.7 -46.43 46.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.015 -0.538 . . . . 0.0 110.423 -179.998 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 -66.1 -32.97 74.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.384 179.933 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 53.4 m-20 -68.35 -32.69 72.97 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.579 179.913 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.11 -42.82 68.77 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.587 -179.968 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.429 HD12 ' HA ' ' B' ' 26' ' ' LEU . 13.9 tp -78.02 -43.69 28.71 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.596 -179.972 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.847 ' O ' HG23 ' B' ' 31' ' ' VAL . 73.8 mt -61.97 -54.29 43.76 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.51 -179.808 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -56.65 -44.2 81.08 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.873 -179.831 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -56.53 -30.82 63.51 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.842 -179.916 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -91.09 -35.16 14.76 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.379 179.819 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.847 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.2 t -69.87 -35.2 63.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.231 179.868 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -63.79 -33.09 74.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 030 nuclear build core ' B' B ' 33' ' ' ALA . . . . . 0.406 ' C ' HD22 ' B' ' 34' ' ' LEU . . . -77.82 -35.32 51.39 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.46 -179.991 . . . . . . . . 2 2 . 1 . 030 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.325 -179.991 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 . . . . . 0 N--CA 1.46 0.068 0 CA-C-O 121.011 0.434 . . . . 0.0 110.456 . . . . . . . . . 0 0 . 1 . 031 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.32 -48.59 27.33 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.4 179.971 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -61.98 -40.54 95.98 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 35.4 mt-10 -70.35 -31.45 68.73 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.756 -0.657 . . . . 0.0 110.579 179.892 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -60.99 -32.23 71.8 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.539 -179.924 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -78.68 -38.84 38.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.509 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.794 HD22 ' HB3' ' B' ' 13' ' ' HIS . 6.1 mt -71.76 -51.47 22.57 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.519 -179.912 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.427 HG12 ' CE1' ' B' ' 13' ' ' HIS . 77.3 mt -60.7 -44.85 98.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.53 -179.98 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.0 t -58.26 -42.35 86.24 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.991 -0.549 . . . . 0.0 110.79 -179.38 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -69.33 -48.53 61.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.31 179.839 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -61.71 -38.58 88.41 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.34 179.925 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.8 t70 -57.01 -39.61 75.07 Favored 'General case' 0 N--CA 1.464 0.244 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.675 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.5 mt -63.03 -44.87 94.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.014 179.773 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.425 HD12 ' CD1' ' B' ' 17' ' ' ILE . 9.2 mt -68.5 -31.49 70.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.652 -0.703 . . . . 0.0 110.366 179.648 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -61.13 -43.56 98.7 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.368 179.898 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.1 mmtt -64.17 -38.35 90.76 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.362 179.83 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -65.85 -42.66 90.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.446 ' HD3' HD23 ' B' ' 20' ' ' LEU . 62.3 ttp85 -71.02 -30.75 67.05 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.554 179.958 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 3.6 tp10 -59.64 -45.03 93.21 Favored 'General case' 0 N--CA 1.463 0.193 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.539 -179.906 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 39.7 mm-40 -66.15 -47.52 73.79 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.273 179.921 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.1 mt -62.98 -42.5 99.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.256 179.969 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.2 tptt -71.4 -30.19 65.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.571 179.981 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' A' A ' 29' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 6.4 m-70 . . . . . 0 C--O 1.233 0.209 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.452 -179.881 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 6.6 tptt . . . . . 0 C--O 1.233 0.188 0 CA-C-O 121.049 0.452 . . . . 0.0 110.533 . . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 77.5 m-20 -61.37 -42.54 98.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.544 -179.909 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -62.32 -46.82 87.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.274 179.956 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.4 m -68.09 -30.77 70.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.464 179.929 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.794 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.9 m-70 -59.76 -36.06 75.89 Favored 'General case' 0 C--O 1.232 0.164 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.57 -179.922 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -73.67 -53.07 11.26 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.521 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 35.3 mt-30 -61.57 -33.88 74.63 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.469 -179.98 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 32.0 t70 -62.16 -41.76 98.6 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.333 179.825 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -60.08 -73.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.256 179.789 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.96 -29.58 1.48 Allowed 'General case' 0 CA--C 1.534 0.35 0 CA-C-N 115.379 -0.828 . . . . 0.0 111.676 -178.375 . . . . . . . . 3 3 . 1 . 031 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -77.29 -38.43 50.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.232 179.698 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.446 HD23 ' HD3' ' A' ' 24' ' ' ARG . 18.7 mt -64.47 -43.49 94.02 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.424 179.834 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -61.31 -47.67 84.86 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.634 -179.821 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ttm-85 -61.69 -43.79 98.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.595 -179.887 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -69.73 -52.22 27.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.577 -179.749 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -61.34 -32.18 72.07 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.572 -179.829 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.2 -57.3 8.87 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.461 -179.874 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.402 HD13 ' HA ' ' B' ' 26' ' ' LEU . 2.0 mm? -68.96 -29.52 67.77 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.658 179.992 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.74 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.6 mt -59.66 -63.65 1.23 Allowed 'General case' 0 N--CA 1.462 0.166 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.804 -179.763 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -58.18 -32.26 68.05 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.932 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -61.29 -32.81 72.66 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.575 -179.992 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -91.81 -38.29 12.44 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.421 179.886 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.74 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.7 t -63.4 -34.17 65.69 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.137 -179.989 . . . . . . . . 2 2 . 1 . 031 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -75.45 -37.44 60.33 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.54 -49.17 43.36 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.397 -179.954 . . . . . . . . 0 0 . 1 . 032 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.6 tt0 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 121.175 0.512 . . . . 0.0 110.363 . . . . . . . . . 0 0 . 1 . 032 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.24 -33.55 29.2 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.525 ' O ' HD12 ' A' ' 13' ' ' LEU . 23.5 tt0 -66.95 -33.16 74.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.413 179.979 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.425 ' OE2' HD11 ' A' ' 14' ' ' ILE . 2.7 tt0 -77.91 -36.95 48.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.462 179.993 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.414 ' HA ' HD12 ' A' ' 14' ' ' ILE . 26.7 mt-30 -62.13 -32.6 73.2 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.445 179.963 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -81.37 -37.57 28.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 9' ' ' GLU . 7.4 mt -61.8 -33.99 75.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.444 179.984 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.425 HD11 ' OE2' ' A' ' 10' ' ' GLU . 12.3 mt -74.33 -55.76 11.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.269 179.953 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 81.9 p -60.34 -33.75 72.85 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.764 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.3 tt0 -71.88 -38.65 69.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.382 179.846 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -70.87 -38.7 73.11 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.341 179.857 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -60.99 -30.48 70.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.584 179.926 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.1 mt -74.46 -37.28 63.28 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.579 -179.926 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.6 mt -67.41 -47.03 71.45 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.524 -179.952 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.8 ptt180 -59.8 -30.63 69.03 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.707 179.99 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.6 tptm -70.18 -38.83 75.46 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.381 179.999 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -66.23 -32.94 74.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.468 179.997 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 23.9 ttp180 -67.82 -37.99 82.68 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.475 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -63.95 -42.81 97.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.478 179.909 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -67.46 -47.43 70.12 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.401 179.914 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.2 mt -62.97 -37.55 87.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.415 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.3 ttmm -71.26 -34.49 70.77 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.6 m170 . . . . . 0 C--N 1.331 -0.209 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.629 180.0 . . . . . . . . 0 0 . 1 . 032 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.3 mttm . . . . . 0 N--CA 1.462 0.133 0 CA-C-O 121.04 0.448 . . . . 0.0 110.16 . . . . . . . . . 0 0 . 1 . 032 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 37.3 m-20 -62.52 -33.16 74.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.39 179.891 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 20.4 t0 -70.06 -39.29 75.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.376 179.924 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m -68.09 -33.77 75.14 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m80 -67.42 -39.9 85.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.498 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -63.54 -40.53 97.25 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.714 -0.676 . . . . 0.0 110.459 -179.94 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -54.72 38.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.871 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -60.07 -41.2 91.87 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.349 -179.996 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.2 mt -62.19 -75.44 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.036 179.752 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.23 -30.04 1.12 Allowed 'General case' 0 CA--C 1.534 0.335 0 CA-C-N 115.176 -0.92 . . . . 0.0 111.846 -178.235 . . . . . . . . 3 3 . 1 . 032 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -73.7 -39.43 64.35 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.228 179.903 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 35.8 mt -64.32 -41.0 97.02 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.334 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -62.62 -44.32 96.58 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.427 179.998 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.0 mmm180 -61.49 -32.08 72.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.556 -179.913 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -78.89 -53.29 7.23 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.391 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 80.7 m-20 -63.21 -37.19 86.28 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.519 -179.784 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -55.41 29.91 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.428 179.982 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.722 HD23 ' O ' ' B' ' 26' ' ' LEU . 2.2 tt -65.42 -38.47 90.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.395 179.978 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.805 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.7 mt -62.8 -55.33 27.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.392 179.942 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -58.18 -43.87 87.72 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.558 179.921 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -55.65 -31.26 62.2 Favored 'General case' 0 N--CA 1.465 0.323 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.732 -179.974 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -87.36 -34.39 18.83 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.041 179.665 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.805 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.9 t -70.76 -33.05 51.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.245 179.785 . . . . . . . . 2 2 . 1 . 032 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.7 ttt-85 -64.91 -39.98 94.35 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.455 179.874 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.23 -56.55 15.67 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 032 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.458 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.26 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 . . . . . 0 N--CA 1.46 0.066 0 CA-C-O 121.115 0.484 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 033 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.93 -35.03 62.19 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.446 -179.978 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.67 -43.6 65.75 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.406 179.994 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -65.36 -38.2 89.33 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.393 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -61.84 -33.61 74.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.458 179.958 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.3 tttt -80.35 -32.63 37.73 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.506 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.3 mt -75.53 -47.45 26.83 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.481 -179.938 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.7 mt -62.48 -53.89 41.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 99.0 p -58.75 -31.55 68.44 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.826 -179.611 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.1 mt-10 -72.65 -46.5 53.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.374 179.957 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -64.03 -36.7 84.87 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.47 179.941 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -62.02 -36.44 81.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.476 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tp -66.53 -32.92 74.57 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.517 179.918 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.24 -35.92 61.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 60.1 mtp85 -62.39 -41.83 98.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.494 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 tmtt? -65.2 -43.5 91.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.521 179.992 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 tpt180 -62.17 -40.94 97.71 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.572 179.983 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 16.7 ttt-85 -62.69 -33.72 75.66 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.429 179.931 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.27 -47.25 77.37 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.444 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 17.3 tt0 -69.66 -34.8 74.49 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.353 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.415 HD23 ' HA ' ' A' ' 27' ' ' LEU . 19.7 mt -62.54 -45.65 91.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.6 tttt -62.79 -35.5 80.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.427 -179.996 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 33.9 m170 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.43 179.991 . . . . . . . . 0 0 . 1 . 033 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt . . . . . 0 C--O 1.231 0.096 0 CA-C-O 121.008 0.432 . . . . 0.0 110.365 . . . . . . . . . 0 0 . 1 . 033 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 35.5 m-80 -65.31 -37.53 87.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.445 179.969 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -62.59 -46.39 88.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.364 -179.901 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 45.5 p -62.19 -32.77 73.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.439 -179.981 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.506 ' HB3' HD22 ' A' ' 13' ' ' LEU . 22.8 m80 -70.15 -36.22 74.59 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.501 179.857 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 44.4 tt0 -71.63 -43.57 65.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.705 -0.679 . . . . 0.0 110.541 -179.899 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -53.51 55.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.541 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -60.81 -42.56 97.89 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.386 179.928 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.503 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.3 mt -61.45 -73.41 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.095 179.853 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.503 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -45.63 -32.51 2.39 Favored 'General case' 0 CA--C 1.532 0.28 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.673 -178.246 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.25 -41.14 77.34 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.958 -0.565 . . . . 0.0 109.827 179.51 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.2 mt -68.65 -35.42 77.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.0 179.511 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.437 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 21.9 ttmt -65.35 -47.73 75.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.448 -179.968 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 -62.01 -44.85 95.84 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.463 179.982 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 68.4 tp60 -65.72 -54.1 31.79 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.376 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.468 ' HA ' HD12 ' B' ' 27' ' ' LEU . 4.1 m-20 -61.91 -33.14 73.7 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.515 -179.953 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.437 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -56.71 17.16 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.508 -179.932 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tp -61.77 -32.4 72.67 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.552 -179.976 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.83 ' O ' HG23 ' B' ' 31' ' ' VAL . 47.9 mt -63.57 -59.26 4.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.425 179.974 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 28' ' ' GLU . . . . . 0.415 ' OE1' HD21 ' A' ' 27' ' ' LEU . 1.1 mt-10 -60.75 -38.71 86.12 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.337 0.589 . . . . 0.0 110.173 -179.961 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -55.39 -28.8 56.34 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 46.6 tt0 -94.55 -32.17 13.58 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.464 179.84 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.83 HG23 ' O ' ' B' ' 27' ' ' LEU . 34.7 t -68.76 -35.48 69.88 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.212 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.371 -179.924 . . . . . . . . 2 2 . 1 . 033 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.1 ptm180 -60.84 -32.34 71.74 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.69 -179.9 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.13 -43.46 19.36 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.455 179.956 . . . . . . . . 1 1 . 1 . 033 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.9 mp . . . . . 0 C--N 1.331 -0.239 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.486 179.973 . . . . . . . . 0 0 . 1 . 034 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.5 mt-30 . . . . . 0 C--O 1.233 0.196 0 CA-C-O 121.065 0.46 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 034 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.29 -35.24 61.31 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.432 -179.884 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -74.6 -32.11 62.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.472 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -67.52 -47.0 71.21 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.536 -179.915 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 11' ' ' GLN . . . . . 0.59 ' HA ' HD12 ' A' ' 14' ' ' ILE . 11.9 pt20 -62.65 -30.12 71.14 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.78 -179.948 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp -69.9 -44.2 70.17 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.042 -0.527 . . . . 0.0 110.679 -179.845 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.1 mt -60.88 -37.36 81.9 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.663 -179.789 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.59 HD12 ' HA ' ' A' ' 11' ' ' GLN . 36.8 mt -67.51 -55.3 17.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.3 m -59.65 -31.4 69.5 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.872 -0.603 . . . . 0.0 110.635 -179.719 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -62.03 -58.63 7.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.409 179.911 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -61.33 -32.35 72.22 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.453 -179.999 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -62.47 -41.85 99.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.393 -179.958 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.422 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.0 tt -61.93 -38.22 87.62 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.361 179.933 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.97 -33.05 74.57 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.382 179.943 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtt180 -65.69 -37.94 87.86 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.414 179.999 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.99 -42.85 99.6 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.329 179.95 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.3 ttt180 -62.74 -32.38 73.49 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.363 179.761 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.464 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.66 -50.23 74.35 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.447 179.99 . . . . . . . . 3 3 . 1 . 034 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -62.93 -37.16 85.89 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.353 179.935 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -64.29 -33.77 76.6 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 179.952 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.464 HD12 ' HA ' ' A' ' 24' ' ' ARG . 24.6 mt -63.24 -46.03 88.83 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.4 mmtp -62.67 -33.33 74.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.361 179.971 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.6 m-70 . . . . . 0 C--N 1.331 -0.204 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.351 -179.972 . . . . . . . . 0 0 . 1 . 034 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.176 0.512 . . . . 0.0 110.504 . . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 10' ' ' ASN . . . . . 0.401 ' OD1' HD11 ' A' ' 13' ' ' LEU . 15.7 m-80 -61.32 -37.69 84.19 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.567 -179.928 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -61.79 -53.69 52.54 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.97 -0.559 . . . . 0.0 110.415 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.7 p -62.25 -32.18 72.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.59 -179.965 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.664 ' HB3' HD22 ' A' ' 13' ' ' LEU . 31.3 m-70 -64.79 -45.26 87.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.612 -179.914 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -60.77 -30.91 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.672 -0.695 . . . . 0.0 110.717 -179.843 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 -71.76 -38.84 70.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.628 -179.83 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -59.23 -45.73 90.36 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.744 -179.769 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.0 OUTLIER -63.11 -70.86 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.093 -179.944 . . . . . . . . 3 3 . 1 . 034 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.31 -28.96 1.45 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.456 -0.793 . . . . 0.0 112.006 -178.272 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.7 t70 -75.91 -36.34 59.46 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.218 179.909 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.4 mt -73.18 -38.59 66.1 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.41 -179.957 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -62.13 -44.26 97.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.495 -179.963 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.9 tpt180 -63.52 -34.29 77.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.38 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 tm0? -73.34 -50.64 20.95 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.42 179.958 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.412 ' OD1' HD12 ' A' ' 27' ' ' LEU . 33.8 m-20 -67.55 -32.44 73.2 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.456 -179.961 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -33.65 75.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.419 -179.987 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.446 HD12 ' HA ' ' B' ' 26' ' ' LEU . 8.2 tp -74.82 -40.65 60.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.439 -179.951 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 19.2 mt -62.21 -51.34 68.16 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.504 179.962 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -58.5 -44.88 89.59 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.555 179.858 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.95 -30.85 59.8 Favored 'General case' 0 N--CA 1.466 0.341 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.776 179.934 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.3 tt0 -88.15 -33.89 18.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.127 179.679 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.3 t -70.12 -33.43 54.9 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.22 0 CA-C-N 115.686 -0.688 . . . . 0.0 110.217 179.869 . . . . . . . . 2 2 . 1 . 034 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 42.9 mtp180 -65.66 -39.0 90.92 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.359 -179.989 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.68 -45.13 94.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.457 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.45 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.25 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.385 179.987 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 . . . . . 0 C--O 1.231 0.101 0 CA-C-O 121.081 0.467 . . . . 0.0 110.52 . . . . . . . . . 0 0 . 1 . 035 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.26 -49.1 70.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.429 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -64.3 -33.31 75.54 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.456 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -77.07 -32.38 56.71 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.481 -179.924 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -61.64 -32.8 72.97 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.471 -179.953 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -89.42 -40.68 12.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.588 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.77 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.0 mt -59.68 -39.92 86.11 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.628 -179.947 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 61.2 mt -76.28 -47.24 31.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.343 179.905 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 29.9 t -59.06 -48.32 82.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.797 -179.335 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.27 -33.03 75.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.508 -179.915 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -72.17 -39.9 68.34 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -62.03 -41.76 98.45 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.595 179.907 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tt -61.97 -49.88 74.35 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.334 179.909 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.6 -32.07 73.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.375 179.904 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.8 mtp180 -61.26 -37.48 83.28 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 39.6 mttt -71.2 -29.32 65.01 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.543 179.862 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -32.68 48.73 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.394 -179.951 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.554 ' HD3' HD23 ' B' ' 20' ' ' LEU . 10.5 ttt-85 -74.09 -49.35 24.36 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.533 -179.893 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.53 -30.97 68.97 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.672 -179.841 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.0 -45.08 75.09 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.037 -0.529 . . . . 0.0 110.317 179.888 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.422 HD12 ' HA ' ' A' ' 24' ' ' ARG . 10.3 mt -63.89 -41.5 97.71 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.304 179.969 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -62.11 -35.93 80.21 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.455 179.952 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.417 -179.98 . . . . . . . . 0 0 . 1 . 035 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.7 mttt . . . . . 0 N--CA 1.461 0.087 0 CA-C-O 121.151 0.501 . . . . 0.0 110.437 . . . . . . . . . 0 0 . 1 . 035 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -61.71 -42.3 98.77 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.487 -179.876 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 37.1 t70 -62.44 -46.7 87.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 37.4 p -62.38 -32.65 73.49 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.77 ' HB3' HD22 ' A' ' 13' ' ' LEU . 21.2 m80 -70.11 -39.46 75.47 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.342 179.966 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -64.62 -48.97 72.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.921 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.5 mm-40 -62.19 -45.94 91.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.578 -179.916 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -59.74 -41.89 91.96 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.522 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.3 mm -61.79 -75.32 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.195 179.778 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.522 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.68 -31.67 2.06 Favored 'General case' 0 CA--C 1.534 0.329 0 CA-C-N 115.195 -0.911 . . . . 0.0 111.847 -178.161 . . . . . . . . 3 3 . 1 . 035 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -71.9 -38.12 70.0 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.223 179.856 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 20' ' ' LEU . . . . . 0.554 HD23 ' HD3' ' A' ' 24' ' ' ARG . 11.4 mt -63.41 -48.32 78.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.32 179.746 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.455 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 7.2 mtpt -65.48 -31.46 72.54 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.681 -0.69 . . . . 0.0 110.634 -179.785 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 22' ' ' ARG . . . . . 0.539 ' O ' HD13 ' B' ' 26' ' ' LEU . 3.3 tpt85 -78.94 -40.37 32.14 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.531 -179.77 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -76.1 -48.62 20.05 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.556 -179.863 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -61.29 -38.59 87.35 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.614 -179.927 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.455 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.36 -49.38 77.19 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.475 -179.952 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 26' ' ' LEU . . . . . 0.539 HD13 ' O ' ' B' ' 22' ' ' ARG . 5.2 mp -70.88 -28.91 64.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.648 179.978 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.3 mt -72.42 -48.71 39.09 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 -179.92 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -56.8 -48.65 77.45 Favored 'General case' 0 N--CA 1.465 0.304 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.103 -179.67 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -58.49 -31.24 67.67 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-O 121.117 0.484 . . . . 0.0 110.621 -179.915 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 29.2 tp60 -82.96 -34.68 26.4 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-O 121.382 0.611 . . . . 0.0 109.905 179.422 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 62.5 t -72.27 -32.68 43.64 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.186 0 CA-C-N 115.414 -0.812 . . . . 0.0 110.097 179.655 . . . . . . . . 2 2 . 1 . 035 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -74.7 -38.63 62.3 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.438 -179.993 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.03 -52.45 42.23 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.416 -179.981 . . . . . . . . 1 1 . 1 . 035 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 C--N 1.33 -0.276 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.424 -179.922 . . . . . . . . 0 0 . 1 . 036 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.106 0.479 . . . . 0.0 110.534 . . . . . . . . . 0 0 . 1 . 036 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -84.22 -33.29 24.15 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.47 179.884 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -74.77 -44.85 47.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -64.65 -37.03 86.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.74 -35.8 75.29 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.9 mttm -69.89 -39.09 76.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.347 -179.991 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.746 HD22 ' HB3' ' B' ' 13' ' ' HIS . 8.6 mt -64.87 -49.34 70.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.495 -179.885 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 26.2 mt -62.01 -50.14 81.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.382 -179.969 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 t -59.06 -30.26 67.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.837 -179.463 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -73.39 -56.84 4.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.468 179.993 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.1 pt-20 -60.07 -41.36 92.23 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.581 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -60.74 -32.81 72.08 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.377 179.834 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tt -61.11 -55.33 33.8 Favored 'General case' 0 N--CA 1.463 0.178 0 CA-C-N 115.945 -0.571 . . . . 0.0 109.719 179.48 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.4 HD13 ' HG3' ' B' ' 21' ' ' LYS . 6.2 mt -70.46 -25.04 62.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.495 -0.775 . . . . 0.0 110.323 178.997 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -54.97 -59.05 5.27 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.87 179.982 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -66.25 -37.1 84.7 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.364 -179.925 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 49.4 ttt180 -64.64 -32.62 74.37 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.464 -179.962 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 58.0 ttp85 -68.85 -42.96 76.41 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.58 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.8 mt-10 -60.91 -54.93 38.96 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.602 179.981 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -60.54 -31.77 70.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.631 -179.999 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 11.9 mt -68.07 -47.82 67.25 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.459 -179.923 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -68.87 -27.82 66.15 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.915 -179.87 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 12.5 m-70 . . . . . 0 C--N 1.331 -0.199 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.818 -179.715 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 24.0 tttt . . . . . 0 N--CA 1.461 0.098 0 CA-C-O 121.057 0.456 . . . . 0.0 110.511 . . . . . . . . . 0 0 . 1 . 036 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 45.1 m-80 -67.91 -31.05 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.621 -179.884 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.54 -60.48 3.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.577 -180.0 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 t -60.86 -32.16 71.58 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.54 -179.973 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.746 ' HB3' HD22 ' A' ' 13' ' ' LEU . 9.4 m-70 -60.79 -32.73 72.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.604 179.991 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.1 mm-40 -74.56 -51.15 15.43 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.575 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -60.98 -39.95 91.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.629 -179.763 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.07 -43.67 98.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.419 -179.944 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.51 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.5 mt -60.2 -74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.256 179.931 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.51 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.72 -29.52 1.31 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.905 -178.084 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.8 t70 -74.84 -37.62 62.22 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.436 179.797 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.4 mt -69.14 -43.85 73.52 Favored 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.382 179.921 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.421 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 64.1 mttt -61.04 -46.4 90.88 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.629 -179.822 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 26.2 ttt-85 -61.11 -40.05 92.27 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.583 -179.847 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 70.2 tp60 -72.45 -53.54 11.87 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.492 -179.882 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -62.3 -31.72 72.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.626 -179.903 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 25' ' ' ALA . . . . . 0.421 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.17 -54.16 47.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.557 -179.897 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.8 mt -69.76 -31.73 69.85 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.51 -179.886 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.645 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.8 mt -61.28 -64.49 0.93 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.563 -179.958 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.98 -30.53 69.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.738 -179.85 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -60.21 -31.7 70.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.566 -179.972 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -89.21 -32.2 17.55 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.645 HG23 ' O ' ' B' ' 27' ' ' LEU . 33.0 t -63.39 -38.99 83.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.261 -179.937 . . . . . . . . 2 2 . 1 . 036 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -61.62 -30.72 70.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.653 179.994 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.3 -32.9 69.19 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.361 179.955 . . . . . . . . 1 1 . 1 . 036 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.409 -179.949 . . . . . . . . 0 0 . 1 . 037 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 . . . . . 0 N--CA 1.461 0.11 0 CA-C-O 121.125 0.488 . . . . 0.0 110.602 . . . . . . . . . 0 0 . 1 . 037 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.64 -49.15 61.44 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.291 179.846 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.5 mt-10 -62.17 -32.99 73.68 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.38 179.882 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 tt0 -70.42 -36.07 73.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.343 179.971 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -61.32 -33.13 73.08 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.493 179.93 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 mttt -79.24 -32.72 43.93 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.416 179.9 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.694 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.6 mt -72.2 -44.84 62.36 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.448 -179.878 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.3 mt -61.62 -55.57 23.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.217 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.5 -179.871 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.2 t -58.07 -31.69 67.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.845 -179.659 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -69.21 -63.13 1.12 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.684 -179.985 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 pp20? -60.57 -31.17 70.3 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.823 -179.644 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 18' ' ' ASP . . . . . 0.402 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 35.6 t70 -60.01 -37.48 79.83 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.556 -179.845 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 mt -71.54 -34.79 70.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.235 179.697 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -70.48 -48.45 55.7 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.544 -179.994 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.402 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 16.6 ptm180 -60.22 -32.13 70.83 Favored 'General case' 0 N--CA 1.463 0.192 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -63.89 -37.32 86.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.847 -0.615 . . . . 0.0 109.894 179.445 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 66.9 ttt180 -68.36 -31.96 71.72 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.209 179.592 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -60.88 -45.73 93.42 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.303 179.877 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -62.05 -40.54 96.11 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.38 -179.943 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -65.28 -36.83 85.28 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.899 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.564 HD12 ' OD1' ' B' ' 24' ' ' ASN . 14.8 mt -71.69 -38.64 70.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.319 -179.981 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 76.0 mttt -63.3 -34.56 77.94 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.426 -179.963 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m170 . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.431 179.964 . . . . . . . . 0 0 . 1 . 037 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 30.9 mttp . . . . . 0 C--O 1.23 0.077 0 CA-C-O 121.115 0.484 . . . . 0.0 110.436 . . . . . . . . . 0 0 . 1 . 037 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 14.6 m120 -63.7 -41.05 98.16 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.636 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -64.75 -44.75 89.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.974 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 17.4 m -63.96 -32.71 74.34 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.694 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.4 m-70 -62.21 -41.09 98.06 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.429 179.969 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -73.6 -45.14 54.89 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.502 -179.925 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -61.57 -47.58 84.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.488 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 6.8 t0 -61.1 -39.0 88.29 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.25 179.834 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.509 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.71 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.1 179.657 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.509 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -47.47 -31.82 4.57 Favored 'General case' 0 CA--C 1.533 0.308 0 CA-C-N 115.149 -0.932 . . . . 0.0 111.815 -178.256 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -75.58 -31.17 59.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.515 179.857 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -69.55 -38.49 77.48 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.253 179.734 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 31.9 mttp -64.35 -51.16 64.72 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.389 179.978 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 5.9 ptm85 -59.8 -32.09 70.3 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.447 179.916 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.404 ' NE2' HD11 ' B' ' 27' ' ' LEU . 45.2 tp60 -72.44 -58.71 3.17 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.241 179.91 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 24' ' ' ASN . . . . . 0.564 ' OD1' HD12 ' A' ' 27' ' ' LEU . 41.6 m-20 -60.91 -30.44 70.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.698 179.981 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -57.02 14.5 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.826 -179.803 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mp -61.29 -47.88 83.95 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.706 -179.777 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.882 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.5 mp -61.42 -54.1 48.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.601 -179.762 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -57.17 -44.84 83.91 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.744 179.968 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -55.32 -29.72 58.83 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.889 179.963 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 -92.05 -31.07 15.7 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.427 179.869 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.882 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.5 t -71.54 -35.4 56.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.898 . . . . . . . . 2 2 . 1 . 037 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -61.27 -31.65 71.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.575 -179.79 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.29 -33.53 75.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.441 179.825 . . . . . . . . 1 1 . 1 . 037 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mt . . . . . 0 C--N 1.33 -0.259 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.374 -179.99 . . . . . . . . 0 0 . 1 . 038 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.98 0.419 . . . . 0.0 110.483 . . . . . . . . . 0 0 . 1 . 038 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.68 -50.57 68.73 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.393 179.953 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.402 ' O ' HD12 ' A' ' 13' ' ' LEU . 8.5 mm-40 -62.78 -33.24 74.76 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.369 179.992 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.491 ' OE2' HD11 ' A' ' 14' ' ' ILE . 13.1 tt0 -62.2 -43.0 99.81 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -60.55 -38.41 84.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.428 179.917 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -79.22 -31.99 43.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.437 -179.984 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.543 HD22 ' CB ' ' B' ' 13' ' ' HIS . 3.2 mt -68.03 -47.18 69.13 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.602 -179.952 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.491 HD11 ' OE2' ' A' ' 10' ' ' GLU . 22.7 mt -61.64 -51.19 75.77 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.348 -179.946 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 m -58.39 -30.8 67.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.9 -179.526 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -69.36 -57.54 5.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.39 179.958 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -60.12 -31.64 70.25 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.516 -179.905 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -62.03 -41.47 98.13 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.359 179.854 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.538 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.7 tt -63.23 -35.79 81.5 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.3 179.872 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.1 mt -66.4 -35.66 80.89 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.361 179.902 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 20.7 mtm180 -62.31 -40.34 96.0 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.403 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.1 ttpt -61.81 -43.24 99.24 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.478 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.85 68.56 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.459 179.933 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 57.2 ttt180 -62.46 -37.15 84.8 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.389 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -69.58 -45.08 69.48 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.548 -179.924 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -61.28 -32.41 72.24 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.567 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.405 ' HA ' HD23 ' A' ' 27' ' ' LEU . 19.6 mt -67.55 -55.44 13.45 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.462 -179.986 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.5 ptmt -61.7 -30.23 70.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.629 -179.897 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.0 m170 . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.45 -179.9 . . . . . . . . 0 0 . 1 . 038 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm . . . . . 0 C--O 1.23 0.076 0 CA-C-O 121.098 0.475 . . . . 0.0 110.365 . . . . . . . . . 0 0 . 1 . 038 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -62.27 -35.45 79.03 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.415 -179.996 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -63.37 -40.08 96.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.399 -179.941 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.4 m -61.66 -33.37 73.85 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.543 ' CB ' HD22 ' A' ' 13' ' ' LEU . 96.3 m-70 -79.87 -33.4 40.08 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.414 179.879 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.0 tp60 -68.61 -42.98 77.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.467 -179.933 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 60.0 mt-30 -68.33 -50.9 50.16 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.457 -179.974 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -59.55 -39.37 83.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.581 . . . . 0.0 110.456 -179.981 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -64.01 -75.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.942 179.777 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.6 m-20 -45.67 -29.77 1.35 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.223 -0.899 . . . . 0.0 111.933 -178.338 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -74.58 -38.09 62.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.303 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 23.0 mt -62.47 -44.68 95.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.329 179.877 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 39.8 mtmt -64.09 -32.78 74.47 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.378 179.966 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -62.28 -40.4 96.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.396 179.955 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -76.83 -38.26 54.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.254 179.87 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 40.4 m-20 -67.76 -34.72 77.36 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.296 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.61 -43.23 56.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.2 mt -60.93 -41.01 95.41 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.819 ' O ' HG23 ' B' ' 31' ' ' VAL . 79.4 mt -65.47 -56.83 10.26 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.41 179.884 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.85 -44.3 90.95 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -54.88 -30.39 57.94 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.887 -179.863 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -90.35 -32.78 16.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.311 179.821 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.819 HG23 ' O ' ' B' ' 27' ' ' LEU . 48.6 t -72.0 -31.9 42.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.937 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.35 -26.8 66.88 Favored 'General case' 0 CA--C 1.531 0.239 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.872 -179.756 . . . . . . . . 2 2 . 1 . 038 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.67 -51.73 4.19 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.428 -179.873 . . . . . . . . 1 1 . 1 . 038 nuclear build core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 9.6 mt . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.413 -179.944 . . . . . . . . 0 0 . 1 . 039 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 tp60 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 121.112 0.482 . . . . 0.0 110.479 . . . . . . . . . 0 0 . 1 . 039 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.61 -52.26 47.18 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.347 -179.945 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -61.51 -32.77 72.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.383 179.979 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -81.06 -30.81 34.68 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.575 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mm100 -59.55 -34.02 72.14 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.677 -179.889 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 pttp -88.36 -26.4 22.23 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.925 -0.579 . . . . 0.0 111.0 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.798 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.8 mt -80.8 -39.55 26.53 Favored 'General case' 0 N--CA 1.462 0.135 0 CA-C-O 121.096 0.474 . . . . 0.0 110.568 -179.9 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 83.8 mt -74.56 -34.28 34.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.22 -179.975 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 27.4 m -71.48 -43.81 65.89 Favored 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.937 -179.086 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.523 ' HG3' HD11 ' B' ' 17' ' ' ILE . 15.5 pt-20 -67.95 -45.23 74.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.158 -179.487 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.3 -31.19 72.2 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.023 0.439 . . . . 0.0 110.573 -179.938 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -63.25 -38.33 90.73 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.191 179.79 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 19' ' ' LEU . . . . . 0.418 ' HA ' HD13 ' A' ' 19' ' ' LEU . 2.7 mm? -64.47 -49.83 69.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.106 179.871 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -62.25 -33.14 74.04 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.313 179.935 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.27 -35.97 80.63 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.254 179.81 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.5 mtpp -68.0 -33.89 75.48 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.158 179.85 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.8 ttt180 -79.79 -34.75 39.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.388 179.849 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -62.27 -46.03 90.64 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.328 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 mt-10 -66.49 -37.57 85.36 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.344 179.998 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -61.2 -49.45 77.13 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.566 -179.893 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 58.9 mt -61.94 -52.31 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.4 179.967 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.9 tttt -62.12 -33.36 74.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.394 179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.0 m170 . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.418 -179.954 . . . . . . . . 0 0 . 1 . 039 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm . . . . . 0 C--O 1.232 0.132 0 CA-C-O 121.122 0.487 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 039 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.1 m-80 -63.81 -34.05 77.05 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.414 -179.974 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -65.66 -32.85 74.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.386 -179.933 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 20.9 m -70.4 -34.65 72.79 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.445 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.798 ' HB3' HD22 ' A' ' 13' ' ' LEU . 67.3 m-70 -67.53 -35.41 79.04 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.457 -179.957 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.1 tt0 -65.15 -47.47 76.94 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.443 -179.958 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -64.26 -39.91 94.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.467 179.996 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.78 -39.21 84.14 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.947 -0.569 . . . . 0.0 110.52 179.945 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.524 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.9 mm -62.65 -75.88 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.361 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.902 179.72 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.524 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.1 -29.81 1.66 Allowed 'General case' 0 CA--C 1.535 0.366 0 CA-C-N 115.321 -0.854 . . . . 0.0 111.714 -178.289 . . . . . . . . 3 3 . 1 . 039 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.85 -38.91 66.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.195 179.752 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 31.1 mt -63.89 -36.51 84.18 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.229 179.803 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 15.8 mtpt -71.19 -32.36 68.76 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.469 -179.972 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.72 -54.67 39.47 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.582 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -65.17 -44.44 88.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.411 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -63.52 -32.84 74.41 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.457 -179.914 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.86 -35.0 62.35 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.505 -179.964 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.7 mt -80.65 -37.99 29.95 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.508 -179.973 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.829 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.0 mt -62.37 -54.77 35.58 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.444 179.986 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -58.71 -43.66 90.14 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.575 179.955 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -55.89 -31.71 63.08 Favored 'General case' 0 N--CA 1.464 0.229 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.72 179.97 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 30' ' ' GLN . . . . . 0.408 ' O ' HD23 ' B' ' 34' ' ' LEU . 0.3 OUTLIER -88.88 -43.13 11.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.015 179.615 . . . . . . . . 3 3 . 1 . 039 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.829 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -61.62 -32.03 52.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.661 -0.699 . . . . 0.0 110.263 179.722 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 24.4 ttt180 -73.23 -25.79 60.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.998 -179.873 . . . . . . . . 1 1 . 1 . 039 nuclear build core ' B' B ' 33' ' ' ALA . . . . . 0.783 ' O ' HD22 ' B' ' 34' ' ' LEU . . . -96.9 26.98 4.23 Favored 'General case' 0 C--O 1.233 0.185 0 CA-C-N 116.365 -0.379 . . . . 0.0 111.083 -179.708 . . . . . . . . 2 2 . 1 . 039 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.783 HD22 ' O ' ' B' ' 33' ' ' ALA . 2.6 mm? . . . . . 0 C--N 1.331 -0.239 0 CA-C-O 120.882 0.372 . . . . 0.0 110.256 179.798 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.0 tm0? . . . . . 0 C--O 1.231 0.116 0 CA-C-O 121.06 0.457 . . . . 0.0 110.427 . . . . . . . . . 0 0 . 1 . 040 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.0 -40.7 96.96 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.42 179.954 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 34.5 mt-10 -66.91 -44.27 81.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.492 -179.964 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 10' ' ' GLU . . . . . 0.502 ' O ' HD12 ' A' ' 14' ' ' ILE . 16.4 mt-10 -68.49 -32.95 73.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.378 -179.959 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -61.65 -32.78 72.96 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.471 -179.934 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 45.0 mtmt -90.31 -38.72 13.18 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.479 179.929 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.708 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.0 mt -62.19 -32.39 73.02 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.468 -179.881 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 14' ' ' ILE . . . . . 0.502 HD12 ' O ' ' A' ' 10' ' ' GLU . 24.9 mt -83.97 -52.09 13.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.349 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 33.8 t -58.27 -39.67 79.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.998 -0.546 . . . . 0.0 110.824 -179.556 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 16' ' ' GLU . . . . . 0.766 ' OE2' HD12 ' A' ' 20' ' ' LEU . 1.4 tm-20 -70.99 -34.62 71.56 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.346 179.976 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' CA ' HD11 ' B' ' 17' ' ' ILE . 30.9 tt0 -69.94 -41.15 74.97 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.456 179.906 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.6 t70 -62.14 -35.47 78.87 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.12 -54.71 37.33 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.124 179.702 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 20' ' ' LEU . . . . . 0.766 HD12 ' OE2' ' A' ' 16' ' ' GLU . 5.3 mt -64.96 -27.14 68.64 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.723 -0.671 . . . . 0.0 110.446 179.592 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.46 -51.58 67.91 Favored 'General case' 0 N--CA 1.463 0.221 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.762 -179.917 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 55.3 mttt -69.89 -31.71 69.65 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.43 -46.65 89.22 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.477 179.995 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 -64.75 -31.67 73.0 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.413 -179.968 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 4.1 tt0 -60.7 -41.3 94.94 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.494 179.988 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -66.55 -48.73 68.73 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.268 179.882 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.8 mt -64.23 -35.37 80.6 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.283 179.88 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 31.8 tttm -75.65 -31.61 59.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.478 179.885 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 10.3 m-70 . . . . . 0 C--N 1.332 -0.194 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.41 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tptp . . . . . 0 N--CA 1.46 0.068 0 CA-C-O 121.106 0.479 . . . . 0.0 110.509 . . . . . . . . . 0 0 . 1 . 040 nuclear build core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -73.28 -33.76 65.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.498 179.969 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 34.5 t70 -65.35 -45.22 85.07 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 p -62.37 -33.12 74.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.441 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 13' ' ' HIS . . . . . 0.708 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.0 m80 -62.82 -49.38 75.17 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.455 -179.955 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -62.09 -45.38 93.77 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.584 -179.886 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -65.84 -51.65 57.14 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.6 -179.859 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.3 t0 -58.73 -42.75 89.51 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.558 -179.916 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 17' ' ' ILE . . . . . 0.541 HD12 ' OE1' ' A' ' 16' ' ' GLU . 8.0 mm -62.06 -75.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.059 179.84 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 18' ' ' ASP . . . . . 0.534 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -45.33 -29.77 1.13 Allowed 'General case' 0 CA--C 1.533 0.324 0 CA-C-N 115.244 -0.889 . . . . 0.0 112.022 -178.251 . . . . . . . . 3 3 . 1 . 040 nuclear build core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -74.25 -38.4 63.5 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.262 179.892 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -63.98 -40.25 95.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.424 179.96 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 21' ' ' LYS . . . . . 0.552 ' HE2' HD11 ' A' ' 20' ' ' LEU . 20.0 mmtt -64.67 -45.02 88.49 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.408 179.99 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 7.6 ttm-85 -63.78 -32.06 73.44 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.545 179.97 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 23' ' ' GLN . . . . . 0.425 ' C ' HD12 ' B' ' 27' ' ' LEU . 12.5 mm-40 -81.06 -51.97 7.91 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.587 -179.862 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -62.44 -33.0 73.95 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.643 -179.962 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.52 -47.57 66.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.584 -179.861 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -74.44 -38.96 62.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.496 -179.878 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 21.0 mt -64.42 -49.79 70.13 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.454 -179.946 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -60.11 -40.52 89.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.539 -179.957 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -51.7 61.19 Favored 'General case' 0 N--CA 1.466 0.339 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.42 -179.664 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -69.74 -29.98 67.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.649 -179.693 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 52.0 t -72.21 -35.59 53.3 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.191 0 CA-C-O 121.015 0.436 . . . . 0.0 110.077 179.786 . . . . . . . . 2 2 . 1 . 040 nuclear build core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.4 mmm-85 -69.25 -41.81 76.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.13 -179.955 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.4 -48.64 60.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.855 -0.612 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 040 nuclear build core ' B' B ' 34' ' ' LEU . . . . . 0.448 HD12 ' N ' ' B' ' 34' ' ' LEU . 10.5 mp . . . . . 0 C--N 1.33 -0.28 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.416 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.155 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.4 t -85.93 126.98 34.5 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.144 0.497 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -166.96 -43.91 0.02 OUTLIER Glycine 0 CA--C 1.525 0.671 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -135.37 66.07 0.56 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -62.7 -33.19 58.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-O 121.099 0.476 . . . . 0.0 110.32 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -61.67 -42.72 99.31 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.522 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.46 -52.48 45.78 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.375 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -62.63 -36.92 84.35 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.409 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -71.24 -32.35 68.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.496 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.579 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.2 tt0 -61.2 -38.27 85.97 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.618 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.7 mttt -71.24 -38.21 71.96 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.477 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.1 mt -62.05 -33.51 74.53 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.449 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.579 HD12 ' HA ' ' A' ' 11' ' ' GLN . 16.1 mt -75.46 -55.69 10.8 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.447 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.442 ' O ' HD23 ' A' ' 19' ' ' LEU . 53.8 p -59.53 -37.33 78.08 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.694 -179.621 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -62.98 -35.78 81.3 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.317 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -68.25 -40.62 81.88 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.401 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -62.13 -36.09 80.75 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.448 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.442 HD23 ' O ' ' A' ' 15' ' ' SER . 3.4 mm? -62.69 -44.93 94.98 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.268 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.486 HD21 ' HE3' ' B' ' 21' ' ' LYS . 3.5 mt -68.73 -33.01 73.21 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.36 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -62.34 -43.95 97.62 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mmmt -63.12 -38.37 90.92 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.437 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.9 ttt85 -68.5 -33.15 73.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.488 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 69.0 ttt-85 -62.35 -54.28 42.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.505 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -34.5 76.59 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.456 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -62.9 -44.34 96.36 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.466 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.8 mt -62.57 -35.17 78.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.425 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.3 tttp -72.33 -32.74 66.79 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.441 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 65.3 m-70 -72.02 -33.61 68.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.453 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.6 tptt -68.47 -33.62 74.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.46 -179.905 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.467 HD22 ' HA ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -89.97 -44.66 9.73 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.358 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -71.47 -64.3 0.95 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -63.18 -65.53 0.67 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.421 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.432 HD23 ' HA ' ' A' ' 34' ' ' LEU . 13.0 mt -83.23 167.85 17.31 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.394 -179.899 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.322 0 O-C-N 119.906 -1.746 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 60.5 m -84.85 112.01 20.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.094 0.473 . . . . 0.0 110.407 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.79 32.32 0.56 Allowed Glycine 0 CA--C 1.525 0.706 0 N-CA-C 110.738 -0.945 . . . . 0.0 110.738 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -164.78 32.8 0.25 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.777 -0.929 . . . . 0.0 110.777 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 68.3 mtp -77.68 -60.91 2.17 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.12 0.486 . . . . 0.0 110.487 -179.926 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 21.9 ttt-85 -62.15 -36.84 83.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.577 -179.876 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 55.8 ttt180 -59.38 -50.03 75.53 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.775 -179.86 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 26.1 mttt -72.3 -44.31 62.92 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.597 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 23.7 m-80 -61.23 -39.83 91.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.59 -179.903 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -61.65 -39.31 90.91 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.5 m -63.08 -37.11 85.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.17 179.824 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.477 ' HB3' HD22 ' A' ' 13' ' ' LEU . 40.2 m80 -79.0 -41.51 28.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.695 -0.684 . . . . 0.0 110.309 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -61.63 -43.4 98.92 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.363 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -62.14 -53.75 50.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.358 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -60.46 -41.0 93.23 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.306 179.851 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -62.83 -74.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.546 -0.752 . . . . 0.0 109.976 179.655 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.9 m-20 -45.61 -29.78 1.32 Allowed 'General case' 0 CA--C 1.534 0.34 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.916 -178.272 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -73.91 -38.41 64.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.222 179.844 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 37.9 mt -66.26 -41.31 90.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.29 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.486 ' HE3' HD21 ' A' ' 20' ' ' LEU . 0.8 OUTLIER -62.92 -41.46 99.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.466 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.74 -35.01 76.85 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.506 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -77.75 -50.43 12.4 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.402 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.49 -37.93 85.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.627 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.59 -52.39 64.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.577 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 56.7 mt -70.01 -30.82 68.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.585 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.585 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.6 mt -60.94 -63.92 1.13 Allowed 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.023 -0.535 . . . . 0.0 110.688 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -56.57 -31.62 64.4 Favored 'General case' 0 C--O 1.232 0.147 0 CA-C-N 115.849 -0.614 . . . . 0.0 111.052 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -60.17 -32.61 71.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.453 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -86.49 -33.72 20.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.325 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.585 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.4 t -62.45 -34.44 64.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.367 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -61.16 -33.85 74.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.574 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.56 -47.31 60.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.469 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.8 mt -88.13 -174.28 4.59 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.468 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.373 0 O-C-N 119.872 -1.768 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 91.8 m 60.08 92.91 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.021 0.439 . . . . 0.0 110.611 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -115.81 -42.14 0.74 Allowed Glycine 0 CA--C 1.524 0.608 0 N-CA-C 110.855 -0.898 . . . . 0.0 110.855 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -173.86 44.76 0.15 Allowed Glycine 0 CA--C 1.525 0.695 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.2 p -63.18 -32.71 57.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-O 121.05 0.452 . . . . 0.0 110.223 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 20.6 mt-30 -62.08 -32.99 73.59 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.405 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.11 -53.09 15.83 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.415 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -63.48 -35.79 81.61 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.363 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -69.86 -32.34 70.66 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.446 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.3 tt0 -61.59 -53.24 58.93 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.445 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 pttt -61.48 -31.57 71.55 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.623 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.0 mt -66.36 -36.85 83.92 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.422 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 24.8 mt -77.93 -51.14 18.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.379 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.1 t -58.96 -38.32 78.81 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.704 -179.562 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -71.44 -37.22 71.43 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.266 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -68.19 -36.09 79.04 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.312 179.795 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -62.78 -39.05 93.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.3 tp -62.74 -42.22 99.56 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.209 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -67.83 -31.9 72.06 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.449 179.786 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.2 mtp180 -61.11 -39.86 91.57 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.459 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 69.2 mttt -69.3 -33.76 73.66 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.387 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 39.5 ttt180 -70.54 -38.25 74.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.444 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -66.42 -43.81 84.71 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.384 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -63.72 -42.07 97.99 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.309 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.0 tt0 -68.25 -40.44 81.97 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.356 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.409 HD23 ' HA ' ' A' ' 27' ' ' LEU . 33.2 mt -61.98 -37.43 84.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.434 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.12 -43.07 99.64 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.476 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -61.64 -35.37 77.72 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.44 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.6 mptp? -62.21 -31.87 72.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.272 179.882 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.427 HD13 HD22 ' B' ' 27' ' ' LEU . 3.3 mp -79.19 -43.16 24.43 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.37 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -99.5 28.02 4.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.826 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 25.7 tp60 -74.09 -59.42 2.73 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.266 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mt -117.01 123.67 47.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.404 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.338 0 O-C-N 119.883 -1.76 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 m -83.69 -38.58 21.26 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.049 0.452 . . . . 0.0 110.402 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.84 98.46 0.68 Allowed Glycine 0 CA--C 1.526 0.726 0 N-CA-C 110.757 -0.937 . . . . 0.0 110.757 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.9 46.14 94.73 Favored Glycine 0 CA--C 1.524 0.622 0 N-CA-C 110.798 -0.921 . . . . 0.0 110.798 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 34.6 ttp -71.78 -60.82 2.03 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-O 121.126 0.488 . . . . 0.0 110.414 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 15.1 ptt180 -82.96 -28.86 29.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.721 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 8' ' ' ARG . . . . . 0.716 ' O ' HG23 ' B' ' 12' ' ' THR . 22.4 ttm180 -61.79 -37.72 85.41 Favored 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.531 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 27.0 mmtt -80.03 -44.72 19.63 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.477 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -65.03 -39.94 94.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.497 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -62.46 -49.28 76.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.401 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.716 HG23 ' O ' ' B' ' 8' ' ' ARG . 81.7 p -62.84 -32.57 73.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.459 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.581 ' O ' HD12 ' B' ' 17' ' ' ILE . 9.3 m80 -64.5 -46.12 84.36 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.85 -0.613 . . . . 0.0 110.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -59.77 -42.02 92.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.756 -179.861 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -62.36 -34.0 75.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -66.16 -45.69 80.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.415 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.581 HD12 ' O ' ' B' ' 13' ' ' HIS . 1.2 mp -58.86 -72.84 0.08 OUTLIER 'Isoleucine or valine' 0 N--CA 1.464 0.267 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -45.32 -29.62 1.08 Allowed 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.984 -178.217 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -77.19 -37.44 53.59 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.031 -0.532 . . . . 0.0 110.301 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.1 mt -70.39 -49.78 45.49 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.528 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.456 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 33.8 mttm -61.36 -37.89 84.98 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.64 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 22' ' ' ARG . . . . . 0.419 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.3 ttt180 -70.13 -40.71 74.67 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.535 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.594 ' OE1' HD12 ' B' ' 27' ' ' LEU . 1.5 tm0? -73.07 -47.72 42.13 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -64.93 -33.84 76.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.49 -179.869 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -62.0 -49.67 75.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.516 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.419 HD23 ' O ' ' B' ' 22' ' ' ARG . 3.9 mm? -62.98 -32.76 74.17 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.379 -179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.1 mt -63.92 -56.28 16.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.414 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -57.9 -44.74 86.96 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.689 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -55.79 -31.23 62.45 Favored 'General case' 0 N--CA 1.466 0.354 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.785 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -88.22 -34.98 17.58 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.115 179.743 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -69.61 -33.05 54.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.148 179.79 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.15 -50.4 48.14 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.89 -37.68 88.29 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.43 -179.907 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 51.9 mt -100.9 29.27 4.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.431 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.31 0 O-C-N 119.841 -1.787 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 69.8 m 60.6 85.2 0.11 Allowed 'General case' 0 C--N 1.332 -0.19 0 CA-C-O 121.051 0.453 . . . . 0.0 110.564 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.92 -115.75 0.69 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -91.75 54.07 3.01 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.79 -0.924 . . . . 0.0 110.79 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -76.89 -39.69 30.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-O 121.164 0.507 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 -65.87 -38.64 89.34 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.376 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.38 -45.16 88.88 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.374 179.902 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -69.4 -39.62 77.82 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.341 -179.888 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.447 ' HG2' HD11 ' A' ' 14' ' ' ILE . 28.5 tt0 -64.85 -42.1 95.16 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.342 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.484 ' HA ' HD12 ' A' ' 14' ' ' ILE . 5.0 tp60 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.43 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 43.5 tttt -74.3 -39.19 63.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.501 HD13 ' CB ' ' B' ' 13' ' ' HIS . 12.4 mt -64.97 -43.79 91.49 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.33 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.484 HD12 ' HA ' ' A' ' 11' ' ' GLN . 18.8 mt -62.22 -51.61 70.35 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.361 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 p -58.95 -47.95 83.26 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.688 -179.632 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -64.16 -42.47 96.73 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.362 179.921 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -61.82 -34.85 76.67 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.399 179.816 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -61.8 -37.12 83.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.351 179.782 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.66 -48.56 78.8 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.171 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -63.14 -33.4 75.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.104 179.746 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 33.9 mtm180 -63.2 -39.03 93.47 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.249 179.839 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.19 -39.57 93.16 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.822 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -67.47 -33.28 74.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.3 mtm180 -63.02 -55.45 25.57 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.414 -179.9 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.0 mt-10 -61.42 -38.36 86.84 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.562 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -62.09 -35.79 79.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.585 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.442 HD12 ' OD1' ' B' ' 24' ' ' ASN . 4.9 mt -68.88 -58.07 4.66 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.603 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.3 ptmt -60.89 -31.39 70.88 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.7 m170 -61.63 -32.73 72.89 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.456 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 18.6 mttt -72.57 -56.47 5.31 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.454 179.871 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.766 ' HA ' HD12 ' A' ' 34' ' ' LEU . 10.3 mp -62.17 -32.84 73.51 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.485 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -69.09 -30.44 68.75 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.56 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -98.29 38.66 1.31 Allowed 'General case' 0 C--O 1.233 0.227 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.547 -179.786 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.766 HD12 ' HA ' ' A' ' 31' ' ' LEU . 9.8 mt -107.97 111.75 23.99 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.011 -0.54 . . . . 0.0 110.311 179.856 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.348 0 O-C-N 119.928 -1.732 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.115 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 3.8 m -103.03 -34.46 8.9 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.127 0.489 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -70.16 127.83 18.45 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 110.808 -0.917 . . . . 0.0 110.808 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 95.88 -49.43 1.78 Allowed Glycine 0 CA--C 1.525 0.659 0 N-CA-C 110.728 -0.949 . . . . 0.0 110.728 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 23.4 mtt -63.13 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 121.165 0.507 . . . . 0.0 110.369 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -34.74 77.12 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.433 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.93 -39.14 83.55 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.375 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.42 -51.35 67.87 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.463 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 5.8 m-20 -64.18 -32.59 74.22 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.479 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.1 t70 -61.93 -48.87 78.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.534 179.903 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.1 p -62.13 -32.57 73.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.508 179.843 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.501 ' CB ' HD13 ' A' ' 13' ' ' LEU . 15.5 m-70 -61.81 -38.52 88.44 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.463 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -69.92 -48.0 60.23 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.456 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -62.38 -38.84 91.16 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.335 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.417 ' OD2' HD11 ' B' ' 20' ' ' LEU . 3.6 t70 -62.26 -41.79 98.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.318 179.896 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.488 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.9 mm -59.96 -71.48 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.53 0.202 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.17 179.772 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.488 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.9 m-20 -48.31 -27.93 2.82 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.166 -0.925 . . . . 0.0 111.771 -178.233 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 18.2 t70 -78.93 -26.54 43.64 Favored 'General case' 0 N--CA 1.463 0.197 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.015 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.417 HD11 ' OD2' ' B' ' 16' ' ' ASP . 41.6 mt -81.16 -41.93 21.66 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-O 121.194 0.521 . . . . 0.0 110.397 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.41 ' CG ' ' HA ' ' B' ' 18' ' ' ASP . 13.6 ptpt -69.25 -33.69 73.65 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.84 -179.697 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -77.38 -33.13 55.27 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-O 121.211 0.529 . . . . 0.0 110.506 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 66.4 tp60 -70.79 -43.97 67.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.207 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.442 ' OD1' HD12 ' A' ' 27' ' ' LEU . 29.7 m-20 -65.45 -32.58 74.27 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.374 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.07 -46.47 88.95 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.483 ' HA ' HD13 ' B' ' 26' ' ' LEU . 3.8 mm? -65.37 -40.94 94.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.284 179.893 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 31' ' ' VAL . 76.1 mt -65.06 -46.63 80.42 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.358 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.71 -43.72 90.15 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.528 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -55.74 -38.35 69.69 Favored 'General case' 0 N--CA 1.464 0.273 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.733 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 22.3 mm-40 -77.96 -34.19 51.14 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.98 179.622 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.7 t -70.14 -33.24 54.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.176 179.77 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.3 ttt85 -62.25 -46.01 90.73 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.509 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.05 -38.57 91.56 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.461 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.7 mt -94.74 31.26 1.85 Allowed 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.527 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.307 -1.263 0 O-C-N 119.822 -1.799 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.5 p 179.8 -37.65 0.01 OUTLIER 'General case' 0 N--CA 1.463 0.191 0 CA-C-O 120.886 0.374 . . . . 0.0 110.636 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.18 -153.07 31.84 Favored Glycine 0 CA--C 1.524 0.622 0 N-CA-C 110.739 -0.944 . . . . 0.0 110.739 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.63 66.73 2.85 Favored Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -71.48 -33.08 48.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-O 121.113 0.482 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 tp60 -64.33 -35.96 82.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.451 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.44 -50.78 28.37 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.352 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -65.85 -36.74 84.29 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.419 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -69.35 -33.88 73.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.452 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.1 tp60 -63.51 -34.06 76.95 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.439 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 63.8 mttt -72.17 -35.79 69.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.481 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 17.0 mt -63.17 -39.17 93.88 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.402 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 57.9 mt -68.42 -54.66 20.06 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.434 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 61.2 p -59.14 -31.81 69.29 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.841 -179.642 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -66.31 -44.28 83.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.361 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 -62.69 -36.08 81.78 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.381 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -64.1 -34.25 77.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.4 179.903 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.7 tp -64.24 -43.97 93.28 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.403 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -72.54 -30.46 64.47 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.437 179.909 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.3 mtp85 -61.03 -51.68 68.18 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.427 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 ptpp? -62.63 -30.79 71.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.465 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -65.63 -37.92 87.93 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.388 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 mtp180 -63.75 -47.78 79.63 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.408 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -62.85 -38.1 89.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.435 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.3 tp60 -66.31 -43.04 87.38 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.423 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.63 HD12 ' OD1' ' B' ' 24' ' ' ASN . 16.2 mt -61.99 -40.31 95.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.438 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 mtpm? -63.79 -35.55 80.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.397 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 33.5 m170 -63.34 -35.52 80.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.357 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -65.79 -37.23 85.75 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.55 HD11 HG22 ' B' ' 31' ' ' VAL . 28.3 mt -77.59 -45.29 25.66 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.432 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.3 mt-10 -100.07 32.81 2.81 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.374 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -63.03 -39.98 96.37 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.453 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 14.2 mt -71.62 140.35 49.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.412 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.073 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 5.6 m -122.96 133.68 54.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.079 0.466 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -90.76 -157.22 33.41 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 70.13 -74.85 0.5 Allowed Glycine 0 CA--C 1.525 0.696 0 N-CA-C 110.652 -0.979 . . . . 0.0 110.652 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER 60.8 169.28 0.09 Allowed 'General case' 0 C--N 1.331 -0.223 0 CA-C-O 121.076 0.465 . . . . 0.0 110.578 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -60.66 -29.89 69.56 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.78 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 4.4 mtt-85 -60.14 -63.97 1.11 Allowed 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.637 -179.816 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt -62.04 -31.9 72.35 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.492 -179.871 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -71.18 -32.45 68.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.329 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 21.1 t70 -63.59 -43.4 97.06 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.365 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.1 p -64.08 -33.02 74.82 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.349 179.878 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 12.7 m-70 -62.36 -41.43 98.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.378 179.912 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.44 -39.61 67.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.526 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -64.51 -51.83 60.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.446 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -60.72 -41.48 95.34 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.443 179.93 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 22.0 mt -61.96 -74.2 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.016 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -33.04 2.55 Favored 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.693 -178.123 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -69.13 -39.85 78.63 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.929 -0.578 . . . . 0.0 109.916 179.655 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.8 mt -66.2 -33.31 75.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.218 179.676 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -73.53 -39.5 64.71 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.403 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.0 mmt85 -62.12 -39.8 93.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.453 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -65.38 -47.08 77.58 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.284 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.63 ' OD1' HD12 ' A' ' 27' ' ' LEU . 36.0 m-20 -63.44 -33.47 75.62 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.978 -0.556 . . . . 0.0 110.385 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.14 -53.65 50.11 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.408 HD22 ' HA ' ' B' ' 26' ' ' LEU . 0.1 OUTLIER -66.85 -33.03 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.278 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.839 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.9 mt -61.95 -52.27 64.72 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.91 -43.7 86.36 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.692 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 17.8 tt0 -55.67 -31.87 62.75 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.831 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -85.66 -33.89 21.47 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.123 179.542 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.839 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.1 t -68.73 -33.33 58.99 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.209 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.167 179.812 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 32.2 mtt180 -62.13 -41.19 98.01 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.38 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.09 -34.8 78.42 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.6 mm? -93.85 31.44 1.61 Allowed 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.411 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.336 0 O-C-N 119.883 -1.761 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 27.4 p 36.02 34.76 0.03 OUTLIER 'General case' 0 N--CA 1.479 1.011 0 O-C-N 123.782 0.676 . . . . 0.0 112.542 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.78 -108.09 0.77 Allowed Glycine 0 CA--C 1.524 0.612 0 N-CA-C 110.736 -0.945 . . . . 0.0 110.736 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -166.42 71.11 0.18 Allowed Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.768 -0.933 . . . . 0.0 110.768 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -84.06 -37.83 13.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-O 121.075 0.464 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.3 -36.63 82.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.408 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.02 -42.02 24.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.469 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -63.53 -41.79 98.45 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.393 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -67.53 -35.54 79.28 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.396 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -61.89 -32.38 72.75 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.535 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.7 ttmm -75.16 -43.28 53.21 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.52 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.421 HD23 ' CD1' ' B' ' 17' ' ' ILE . 14.5 mt -61.96 -47.01 86.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.524 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 54.3 mt -65.17 -53.07 44.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.191 179.875 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.7 p -58.97 -31.37 68.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.806 -179.78 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -73.17 -36.73 66.66 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -72.55 -42.12 65.05 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.45 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -62.05 -41.8 98.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.427 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tp -62.71 -33.12 74.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.338 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.5 mt -68.47 -34.82 76.61 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 29.2 mtm180 -62.44 -42.57 99.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.432 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.1 ttmm -76.7 -32.53 57.94 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.502 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.07 -53.53 54.22 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.527 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.701 ' HA ' HD12 ' A' ' 27' ' ' LEU . 7.2 ptm180 -60.0 -39.85 87.21 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.628 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -62.36 -35.63 79.73 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.371 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -70.76 -32.85 70.12 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.431 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.701 HD12 ' HA ' ' A' ' 24' ' ' ARG . 74.1 mt -62.24 -43.42 98.87 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.378 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.1 mtpp -65.21 -34.22 77.85 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.362 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 33.4 m170 -70.54 -32.78 70.35 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.378 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.0 mtpt -62.3 -52.19 64.66 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.384 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.716 HD23 HG13 ' B' ' 31' ' ' VAL . 0.2 OUTLIER -62.33 -39.57 93.49 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.39 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 -71.09 -32.79 69.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.495 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 9.3 tt0 -100.05 32.41 2.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.499 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.458 ' HA ' HD13 ' A' ' 34' ' ' LEU . 4.3 mm? 60.52 160.75 0.05 OUTLIER 'General case' 0 N--CA 1.462 0.151 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.532 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.381 0 O-C-N 119.807 -1.808 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.5 m -105.75 33.17 3.88 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.039 0.447 . . . . 0.0 110.387 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 77.8 -167.37 53.66 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 110.801 -0.92 . . . . 0.0 110.801 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.27 64.08 3.31 Favored Glycine 0 CA--C 1.523 0.575 0 N-CA-C 110.786 -0.925 . . . . 0.0 110.786 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 16.9 ptt? -61.66 -31.34 71.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.019 0.437 . . . . 0.0 110.57 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.4 tpm_? -80.75 -33.96 34.68 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.421 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 63.2 mtt180 -63.94 -55.34 23.29 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.53 179.916 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.5 mttt -63.12 -38.67 92.08 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.443 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 10' ' ' ASN . . . . . 0.414 ' OD1' HD12 ' A' ' 13' ' ' LEU . 71.2 m-20 -67.09 -33.09 74.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -67.41 -43.97 79.94 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.467 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.8 p -63.05 -36.68 84.4 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.372 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 23.2 m80 -64.13 -33.09 74.98 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.393 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -66.95 -42.97 84.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.534 -179.884 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 81.6 mt-30 -61.42 -53.33 57.9 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.457 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.6 t0 -60.61 -42.73 97.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.341 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.56 -73.78 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.183 179.813 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -29.91 1.31 Allowed 'General case' 0 CA--C 1.533 0.326 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.836 -178.198 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -73.76 -38.73 64.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.192 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -68.49 -38.33 80.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.301 179.792 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 24.8 mmtt -67.69 -37.71 82.69 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.394 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 22.2 mtt-85 -61.58 -35.88 79.08 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.525 -179.913 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -74.18 -49.59 22.88 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.475 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.506 ' HA ' HD12 ' B' ' 27' ' ' LEU . 76.2 m-20 -61.22 -32.55 72.33 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.554 -179.886 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.87 -34.78 77.35 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.522 HD13 ' O ' ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.34 -39.37 28.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.362 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.876 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.2 mt -63.8 -51.8 63.14 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.335 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -57.74 -44.86 86.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.714 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -55.79 -31.48 62.66 Favored 'General case' 0 N--CA 1.464 0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.789 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 -87.56 -33.56 18.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.209 179.675 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.9 t -69.84 -32.77 53.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.172 179.846 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.39 -41.25 93.88 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.384 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.85 -50.69 22.39 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.9 mp -62.11 101.13 0.2 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.476 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.324 0 O-C-N 119.853 -1.78 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.109 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 51.0 m -96.31 90.49 5.47 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.136 0.493 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.72 85.58 0.92 Allowed Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.901 -0.88 . . . . 0.0 110.901 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.08 32.06 78.98 Favored Glycine 0 CA--C 1.524 0.653 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.72 HG21 ' HG2' ' B' ' 6' ' ' MET . 12.3 p -76.26 -31.13 20.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-O 121.062 0.458 . . . . 0.0 110.341 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 -59.41 -35.53 74.15 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.714 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.51 -44.02 22.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.38 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -65.52 -47.2 76.76 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.521 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -60.06 -34.17 73.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.599 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.73 -40.38 94.86 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 mmmt -63.72 -39.51 94.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.481 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.432 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.7 mt -61.8 -45.57 93.28 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.412 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.421 HG12 ' CE1' ' B' ' 13' ' ' HIS . 76.5 mt -64.55 -51.29 69.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.365 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.0 m -58.64 -46.91 86.08 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.801 -179.568 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.76 -33.91 76.14 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.971 -0.558 . . . . 0.0 110.305 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -75.61 -41.78 53.48 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.306 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -64.78 -32.14 73.69 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.471 179.899 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 tp -75.68 -31.97 59.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.464 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.7 mt -75.08 -44.43 47.46 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.719 -179.786 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.438 ' HA ' HD22 ' B' ' 20' ' ' LEU . 7.4 ptm180 -61.1 -33.43 73.34 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.562 -179.765 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.0 tttp -68.97 -38.9 79.64 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.263 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.6 mmm180 -70.47 -32.76 70.43 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.376 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -61.75 -56.33 20.69 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.734 -0.667 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -61.72 -35.32 77.71 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.416 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.5 tt0 -69.79 -45.8 67.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.229 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.39 -40.1 95.14 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.166 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -71.42 -32.06 67.97 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.455 179.878 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -63.14 -39.75 95.58 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.379 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 26.0 ttmt -66.67 -46.44 75.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.437 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.24 -39.18 75.19 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.436 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -62.44 -36.75 83.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.69 -0.687 . . . . 0.0 110.427 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 27.9 mm-40 -99.17 29.56 3.85 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.625 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.7 mp 59.51 95.73 0.03 OUTLIER 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.517 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.81 -1.807 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 63.2 m -142.43 32.65 1.48 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.042 0.448 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.1 89.39 0.64 Allowed Glycine 0 CA--C 1.524 0.618 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 62.78 52.55 47.61 Favored Glycine 0 CA--C 1.525 0.716 0 N-CA-C 110.83 -0.908 . . . . 0.0 110.83 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.72 ' HG2' HG21 ' A' ' 6' ' ' VAL . 0.2 OUTLIER -69.91 -65.52 0.71 Allowed 'General case' 0 C--N 1.33 -0.239 0 CA-C-O 121.06 0.457 . . . . 0.0 110.547 -179.854 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -81.96 -29.82 32.0 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.779 -179.787 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.04 -46.57 87.88 Favored 'General case' 0 N--CA 1.462 0.146 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.765 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttt -75.29 -37.24 60.97 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.45 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 24.6 m-20 -61.76 -32.65 72.92 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.458 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -73.95 -37.52 64.52 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -73.39 -36.78 66.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.442 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.421 ' CE1' HG12 ' A' ' 14' ' ' ILE . 57.4 m-70 -62.19 -35.83 80.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.52 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 -69.13 -46.41 67.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.746 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -61.73 -50.25 73.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.583 -179.814 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -61.29 -44.04 97.87 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.499 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.492 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.4 mt -60.74 -72.83 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.313 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.492 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.65 -30.21 1.48 Allowed 'General case' 0 CA--C 1.533 0.305 0 CA-C-N 115.28 -0.873 . . . . 0.0 111.714 -178.076 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 36.1 t70 -72.23 -41.02 67.31 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.966 -0.561 . . . . 0.0 109.939 179.446 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.438 HD22 ' HA ' ' A' ' 21' ' ' ARG . 40.0 mt -71.13 -38.96 72.26 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.527 -0.76 . . . . 0.0 110.254 179.688 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 8.2 ttmt -62.78 -43.34 99.06 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.583 -179.861 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -61.43 -36.39 80.23 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.677 -179.728 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -78.6 -49.22 13.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.466 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -61.59 -32.37 72.48 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.87 -49.07 61.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.519 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.25 -32.63 64.83 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.497 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.825 ' O ' HG23 ' B' ' 31' ' ' VAL . 26.3 mt -62.08 -57.7 10.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -57.59 -43.08 84.35 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.637 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 20.6 tm0? -55.76 -29.38 59.5 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.912 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 54.4 mt-30 -94.69 -38.02 11.02 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.295 179.77 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.825 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.2 t -66.5 -32.72 59.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.221 179.782 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -32.55 71.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.552 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.42 -42.75 43.1 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.431 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.476 ' HA ' HD13 ' B' ' 34' ' ' LEU . 4.5 mm? -95.83 29.86 2.56 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.325 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.307 -1.28 0 O-C-N 119.832 -1.793 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 67.8 m -94.94 -45.88 7.08 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.11 0.481 . . . . 0.0 110.454 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.23 -138.44 5.45 Favored Glycine 0 CA--C 1.524 0.605 0 N-CA-C 110.767 -0.933 . . . . 0.0 110.767 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.33 -31.69 78.15 Favored Glycine 0 CA--C 1.526 0.721 0 N-CA-C 110.827 -0.909 . . . . 0.0 110.827 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.635 HG21 ' CG ' ' B' ' 6' ' ' MET . 11.5 p -61.74 -32.24 53.28 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.288 0 CA-C-O 121.079 0.466 . . . . 0.0 110.286 -179.897 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -61.99 -32.87 73.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.428 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.48 -46.91 52.65 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.501 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -65.38 -33.08 75.12 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.481 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -62.3 -44.52 96.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.41 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 6.6 mm100 -65.01 -33.27 75.65 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.489 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.5 ttmt -71.8 -40.1 69.42 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.463 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.727 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.6 mt -61.56 -38.31 87.03 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.529 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 55.9 mt -74.47 -53.56 16.69 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.378 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.6 t -59.02 -32.5 69.79 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.826 -179.549 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -70.74 -42.37 70.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.37 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -62.78 -36.87 84.52 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.384 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 33.5 t70 -62.7 -38.61 91.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.861 -0.608 . . . . 0.0 110.319 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -62.38 -34.25 76.34 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.407 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.549 HD23 HD22 ' B' ' 24' ' ' ASN . 2.9 mt -79.44 -32.75 42.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.416 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.0 mtp180 -63.44 -38.58 91.68 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.473 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -76.74 -26.2 54.34 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.842 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 25.3 tpt180 -77.8 -42.57 33.39 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.734 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -64.5 -38.94 92.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.87 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -69.2 -32.95 72.56 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.053 0.454 . . . . 0.0 110.36 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -75.03 -36.04 61.9 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.212 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.15 -38.06 81.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.38 179.805 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.1 ttpp -64.53 -34.89 79.29 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.338 179.796 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 39.6 m170 -67.05 -31.46 71.99 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.509 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 21.1 ttmt -76.94 -48.95 16.69 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.465 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.0 mt -71.12 -49.16 47.17 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.598 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.21 37.47 1.55 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.559 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.89 -33.84 74.94 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.443 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 27.6 mt -80.71 -42.2 22.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.364 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.303 -1.415 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 65.1 m 60.71 158.95 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.036 0.446 . . . . 0.0 110.546 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 174.89 124.44 0.8 Allowed Glycine 0 CA--C 1.524 0.604 0 N-CA-C 110.779 -0.929 . . . . 0.0 110.779 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.75 65.58 3.15 Favored Glycine 0 CA--C 1.526 0.736 0 N-CA-C 110.815 -0.914 . . . . 0.0 110.815 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.635 ' CG ' HG21 ' A' ' 6' ' ' VAL . 3.6 ttt -77.49 -65.35 0.97 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.072 0.463 . . . . 0.0 110.418 -179.916 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.5 ptt-85 -70.18 -29.95 66.95 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.634 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.2 tpp85 -64.17 -42.58 96.65 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.492 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.1 ttmt -75.17 -42.91 54.89 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.417 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -63.44 -40.81 98.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.428 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.89 -33.84 76.15 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.372 -179.906 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.5 m -73.3 -32.9 64.9 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.561 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.727 ' HB3' HD22 ' A' ' 13' ' ' LEU . 82.5 m-70 -71.04 -32.47 69.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.548 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 30.7 tt0 -68.01 -52.17 38.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.2 tp60 -61.7 -42.59 99.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.386 -179.867 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.418 ' OD1' HD11 ' B' ' 20' ' ' LEU . 5.6 t0 -62.33 -42.64 99.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.355 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.61 HD11 HD23 ' A' ' 13' ' ' LEU . 14.7 mt -58.81 -69.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.34 179.909 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.466 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.85 -29.43 1.36 Allowed 'General case' 0 CA--C 1.535 0.367 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.916 -178.167 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -77.05 -36.97 55.57 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.327 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.418 HD11 ' OD1' ' B' ' 16' ' ' ASP . 13.4 mt -77.15 -34.21 56.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.48 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -46.23 42.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.659 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.3 ttt180 -61.27 -37.86 84.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.697 -179.774 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.466 ' O ' HD12 ' B' ' 27' ' ' LEU . 47.3 tp60 -65.78 -47.94 73.47 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.428 -179.882 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.549 HD22 HD23 ' A' ' 20' ' ' LEU . 60.1 m-20 -72.92 -30.09 63.63 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.788 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -63.23 1.37 Allowed 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.742 -179.753 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.5 pp -60.7 -31.33 70.61 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.741 -179.82 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.815 ' O ' HG23 ' B' ' 31' ' ' VAL . 37.4 mt -70.43 -53.69 15.4 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.515 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.6 -44.52 85.49 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.666 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.26 -31.44 63.58 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.793 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -87.33 -33.95 19.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.207 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.815 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.5 t -71.55 -32.82 47.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.225 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -45.2 85.12 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.414 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.18 -51.67 66.89 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.403 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.3 mp -92.72 -77.25 0.44 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.458 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.352 0 O-C-N 119.907 -1.746 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.13 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m 60.64 -178.07 0.1 Allowed 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.181 0.515 . . . . 0.0 110.514 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 106.79 115.18 3.98 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.784 -0.926 . . . . 0.0 110.784 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 99.75 -31.66 8.12 Favored Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.708 -0.957 . . . . 0.0 110.708 -179.922 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.633 HG21 ' HG3' ' B' ' 6' ' ' MET . 11.4 p -61.5 -31.99 52.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.015 0.436 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -61.19 -32.42 72.17 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.553 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 -50.17 8.59 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.508 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -61.97 -37.19 83.82 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.433 -179.853 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -70.36 -32.68 70.47 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.572 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.403 ' HA ' HD12 ' A' ' 14' ' ' ILE . 29.6 tt0 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.486 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -75.58 -37.61 59.78 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.423 HD22 ' HB3' ' B' ' 13' ' ' HIS . 35.2 mt -63.53 -41.74 98.46 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.539 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.403 HD12 ' HA ' ' A' ' 11' ' ' GLN . 27.2 mt -64.3 -52.33 57.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.422 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.0 p -58.9 -39.76 82.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.834 -179.635 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -70.71 -50.88 31.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.36 179.855 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -62.12 -34.63 76.71 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.36 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -60.34 -38.59 84.25 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.52 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.4 tt -65.9 -37.33 85.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.358 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.463 HD23 ' HA ' ' A' ' 20' ' ' LEU . 15.5 mt -73.32 -31.68 64.13 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.561 179.886 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.2 mtm105 -61.85 -50.85 70.59 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.483 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.6 pttt -62.03 -31.31 71.69 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.409 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.471 ' NE ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -68.82 -45.77 70.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.331 179.861 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.486 ' NE ' HD23 ' B' ' 20' ' ' LEU . 32.8 ttp180 -69.73 -31.08 68.86 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -60.19 -40.68 90.86 Favored 'General case' 0 N--CA 1.462 0.128 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.8 mm-40 -67.88 -51.21 50.71 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.228 179.846 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.471 HD11 ' NE ' ' A' ' 23' ' ' ARG . 14.7 mt -62.46 -34.39 76.71 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.253 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -30.27 58.55 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.724 -0.671 . . . . 0.0 110.612 179.922 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 -63.17 -31.61 72.8 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.626 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.3 mmmt -90.16 -29.25 18.39 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.846 -179.854 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.685 HD22 ' CD2' ' B' ' 27' ' ' LEU . 0.6 OUTLIER -81.15 -35.31 31.66 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.138 0.494 . . . . 0.0 110.566 -179.838 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 36.7 tt0 -62.43 -67.29 0.43 Allowed 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.748 -0.66 . . . . 0.0 111.044 -179.492 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -100.14 29.64 4.18 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.981 -179.51 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.522 HD22 ' N ' ' A' ' 34' ' ' LEU . 4.2 mm? 58.65 22.07 9.47 Favored 'General case' 0 N--CA 1.464 0.267 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.713 179.83 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.304 0 O-C-N 119.879 -1.763 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.155 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 19.0 p -135.53 139.84 44.27 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 121.057 0.456 . . . . 0.0 110.435 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -139.95 166.4 25.68 Favored Glycine 0 CA--C 1.524 0.646 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.28 34.27 89.51 Favored Glycine 0 CA--C 1.525 0.711 0 N-CA-C 110.731 -0.948 . . . . 0.0 110.731 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.633 ' HG3' HG21 ' A' ' 6' ' ' VAL . 35.8 ttp -72.01 -65.13 0.81 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.186 0.517 . . . . 0.0 110.406 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 18.7 ttp180 -74.39 -32.73 62.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.526 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 8' ' ' ARG . . . . . 0.655 ' O ' HG23 ' B' ' 12' ' ' THR . 52.2 ttt180 -61.8 -33.34 73.94 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.439 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -75.3 -50.48 15.92 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.473 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 21.8 m-80 -62.98 -37.12 85.84 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.368 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.35 -44.65 95.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.655 HG23 ' O ' ' B' ' 8' ' ' ARG . 70.8 p -75.98 -31.95 59.23 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.444 179.868 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.423 ' HB3' HD22 ' A' ' 13' ' ' LEU . 8.4 m80 -61.71 -56.46 19.41 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.573 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.3 mm100 -61.17 -47.69 85.01 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.596 -179.881 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.4 tp60 -61.61 -50.14 73.75 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.502 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.578 ' OD2' HD11 ' B' ' 20' ' ' LEU . 19.0 t70 -60.58 -40.4 91.55 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.376 179.827 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.97 -74.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.72 . . . . 0.0 109.958 179.689 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.66 -31.02 2.62 Favored 'General case' 0 CA--C 1.532 0.276 0 CA-C-N 115.266 -0.879 . . . . 0.0 111.73 -178.386 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -75.17 -35.7 61.56 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.222 179.877 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.578 HD11 ' OD2' ' B' ' 16' ' ' ASP . 12.4 mt -62.33 -42.28 99.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.317 179.775 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.1 mttt -64.62 -38.72 91.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.579 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 39.8 mtt-85 -69.06 -37.54 78.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.542 -179.832 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 61.2 tp60 -78.04 -46.0 22.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.51 -179.846 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 11.7 m-20 -61.31 -32.48 72.34 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.547 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.03 -55.91 9.38 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.447 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.463 ' HA ' HD13 ' B' ' 26' ' ' LEU . 4.1 mm? -61.3 -32.62 72.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.423 -179.862 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 29.7 mt -62.77 -52.95 61.22 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.433 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -58.0 -45.6 86.57 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.731 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -55.02 -29.5 57.51 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -91.43 -32.51 15.6 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.325 179.782 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.4 t -71.81 -32.67 45.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.222 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 ptm180 -61.25 -27.18 68.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.868 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.9 35.11 2.11 Favored 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.206 0.527 . . . . 0.0 110.435 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.8 mt -141.49 158.51 43.76 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.351 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.303 0 O-C-N 119.869 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.5 p -179.94 -37.73 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.961 0.41 . . . . 0.0 110.644 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 118.64 -130.8 8.82 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -137.14 72.85 0.44 Allowed Glycine 0 CA--C 1.524 0.638 0 N-CA-C 110.877 -0.889 . . . . 0.0 110.877 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -73.16 -32.58 39.07 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.19 0 CA-C-O 121.014 0.435 . . . . 0.0 110.307 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 -61.91 -45.32 94.25 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.417 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.92 -48.85 74.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.422 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.7 tt0 -62.53 -33.11 74.26 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.42 179.93 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -63.82 -40.76 97.37 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.459 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -62.57 -33.56 75.2 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.397 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mttp -77.99 -34.18 50.97 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.471 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.704 HD23 ' CD1' ' B' ' 17' ' ' ILE . 2.9 mt -63.4 -40.38 97.06 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.6 mt -67.45 -54.97 19.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.462 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 54.4 p -58.78 -31.77 68.7 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.807 -179.635 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 30.1 tt0 -68.91 -34.3 75.17 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.429 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.3 tt0 -72.85 -35.15 67.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.436 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -62.34 -44.27 96.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.397 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.32 -39.04 91.76 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.576 HD23 HD22 ' B' ' 24' ' ' ASN . 2.2 mt -71.62 -31.57 67.03 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.406 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.3 mtp85 -60.89 -51.69 68.21 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.548 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.92 -32.97 74.37 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.352 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -69.29 -41.93 76.16 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.38 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -62.27 -36.73 82.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.469 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -69.99 -46.67 64.68 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -67.44 -41.13 85.26 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.49 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.51 HD22 ' HB3' ' B' ' 27' ' ' LEU . 34.1 mt -62.65 -42.68 99.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.514 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 ttmm -69.66 -33.6 72.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.466 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.4 m170 -62.28 -36.21 81.37 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.426 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.5 ttmt -80.64 -36.93 31.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.477 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.2 OUTLIER -66.55 -38.45 87.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.3 -179.911 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -62.46 -42.14 99.26 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.387 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -77.91 -65.6 0.95 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.374 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 8.4 mt -113.62 -69.31 0.87 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.458 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.932 -1.73 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 m -90.57 -70.81 0.66 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.132 0.491 . . . . 0.0 110.386 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.28 145.94 6.48 Favored Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 97.41 -42.81 2.08 Favored Glycine 0 CA--C 1.524 0.642 0 N-CA-C 110.713 -0.955 . . . . 0.0 110.713 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 9.2 mtp 60.93 174.1 0.1 Allowed 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.11 0.481 . . . . 0.0 110.571 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -63.12 -26.99 69.08 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.863 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -58.64 -50.7 72.88 Favored 'General case' 0 N--CA 1.463 0.177 0 CA-C-O 121.043 0.449 . . . . 0.0 110.818 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 3.4 tptt -66.06 -49.61 67.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.969 -0.559 . . . . 0.0 110.504 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.1 m120 -60.95 -32.52 72.04 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.514 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -62.52 -39.91 95.06 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.307 179.925 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.4 m -64.56 -33.46 75.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 -76.91 -41.48 43.39 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.427 179.895 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.7 mt-30 -64.7 -44.22 90.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.638 -179.866 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -59.75 -55.2 37.22 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.7 -179.816 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -61.09 -40.81 95.14 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.368 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.704 ' CD1' HD23 ' A' ' 13' ' ' LEU . 15.3 mt -62.23 -72.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.062 179.859 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.9 OUTLIER -45.33 -29.92 1.16 Allowed 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.192 -0.913 . . . . 0.0 111.815 -178.238 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -73.52 -40.56 63.92 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.084 179.641 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.3 mt -69.52 -44.34 71.23 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.304 179.841 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.503 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 1.7 mmmm -61.06 -35.59 77.34 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.587 -179.858 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 70.8 mtt-85 -61.58 -55.32 32.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.54 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -65.75 -47.47 75.17 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.474 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.576 HD22 HD23 ' A' ' 20' ' ' LEU . 2.9 m-20 -62.33 -31.19 71.78 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.657 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.8 -59.43 5.4 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.534 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.9 mp -63.86 -30.78 71.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.535 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.78 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.5 mt -61.35 -67.26 0.42 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.734 -179.864 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -59.04 -32.51 69.81 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.903 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.9 tt0 -60.74 -31.99 71.28 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.552 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -95.97 -35.82 11.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.422 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.78 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.3 t -69.04 -34.8 65.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -62.38 -33.72 75.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.48 179.899 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.95 -33.28 39.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.462 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.43 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.3 mm? -91.52 -174.15 3.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.298 0 O-C-N 119.834 -1.791 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.182 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.1 t -177.69 -40.45 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.108 0.48 . . . . 0.0 110.456 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.38 145.88 48.47 Favored Glycine 0 CA--C 1.525 0.687 0 N-CA-C 110.785 -0.926 . . . . 0.0 110.785 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 99.73 -32.72 6.91 Favored Glycine 0 CA--C 1.524 0.637 0 N-CA-C 110.688 -0.965 . . . . 0.0 110.688 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -67.48 -31.9 54.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-O 121.073 0.463 . . . . 0.0 110.434 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 -61.04 -34.1 74.34 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.553 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.12 -48.12 11.73 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.415 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -62.11 -42.97 99.76 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.492 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.97 -32.79 74.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -61.75 -32.86 73.14 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.414 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.9 mttp -75.84 -40.14 55.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.452 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.67 HD22 ' CB ' ' B' ' 13' ' ' HIS . 7.6 mt -60.82 -40.33 92.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.459 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 23.5 mt -67.39 -54.18 26.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.309 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 15.0 m -59.74 -31.9 70.06 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.726 -179.59 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.46 -58.06 8.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.285 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.7 -31.55 71.71 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.538 179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.4 t70 -72.73 -42.44 64.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.394 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.6 tp -62.53 -34.28 76.59 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.297 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 mt -72.69 -31.45 65.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.472 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 61.0 mtp85 -60.87 -52.52 64.73 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.465 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 mmmt -62.46 -32.95 73.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.34 179.876 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 15.1 ttt85 -71.91 -33.42 68.28 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.448 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 51.4 ttp85 -61.99 -50.22 72.93 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -65.7 -33.93 77.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.42 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -64.91 -35.33 80.81 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.37 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.6 mt -70.58 -36.5 73.62 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.418 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -74.3 -32.58 62.92 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 30.1 m-70 -66.18 -31.92 73.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.548 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.8 mtpt -78.22 -27.12 47.7 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.891 -179.878 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.534 HD13 ' O ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -90.41 -40.88 11.79 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.642 -179.726 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -86.35 -72.39 0.5 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.765 -179.634 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.8 mp0 -60.72 -32.67 71.92 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.681 -179.67 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.7 mt 60.7 178.27 0.1 Allowed 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.579 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.398 0 O-C-N 119.89 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.4 t -77.74 102.89 7.36 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-O 121.096 0.474 . . . . 0.0 110.443 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.62 62.48 0.17 Allowed Glycine 0 CA--C 1.525 0.663 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.931 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -175.52 58.43 0.11 Allowed Glycine 0 CA--C 1.524 0.649 0 N-CA-C 110.748 -0.941 . . . . 0.0 110.748 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.3 tpp -76.28 -64.99 0.98 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.033 0.444 . . . . 0.0 110.431 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 -75.5 -31.94 60.36 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.54 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 58.1 mtp85 -61.38 -48.76 79.78 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.565 -179.903 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.9 mmtt -73.01 -44.18 61.25 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.496 -179.915 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.2 m-80 -62.93 -34.7 78.02 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.514 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.29 -40.23 93.59 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.476 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -62.19 -33.61 74.86 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.43 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.67 ' CB ' HD22 ' A' ' 13' ' ' LEU . 94.9 m-70 -77.81 -32.84 52.54 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.5 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -67.83 -49.65 61.07 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.551 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -60.6 -39.44 88.15 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.615 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -68.83 -42.49 77.13 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.226 0.536 . . . . 0.0 110.227 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.526 HD11 HD23 ' A' ' 13' ' ' LEU . 20.2 mt -61.59 -73.7 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.258 179.79 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -44.25 -30.3 0.78 Allowed 'General case' 0 CA--C 1.533 0.319 0 CA-C-N 115.141 -0.936 . . . . 0.0 112.072 -178.232 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -74.7 -40.41 61.37 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.306 179.822 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 48.5 mt -66.36 -44.12 84.07 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.273 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.477 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 35.4 mttm -61.33 -30.53 70.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.541 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 2.7 tmm_? -66.83 -56.17 11.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.417 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.416 ' OE1' HD11 ' B' ' 27' ' ' LEU . 3.6 tm0? -62.3 -37.42 85.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.362 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 8.4 m-20 -75.08 -29.62 60.7 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.584 -179.906 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.477 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -59.19 -57.78 11.54 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.781 -179.788 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 pp -63.19 -30.85 71.92 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.956 -0.565 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.484 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.6 mt -63.78 -66.29 0.56 Allowed 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.725 -179.862 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.33 -31.17 67.3 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.993 -179.762 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -57.81 -32.5 67.63 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.544 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -86.33 -32.93 20.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.201 179.641 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.484 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.1 t -68.55 -34.54 65.91 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.179 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.313 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.77 -32.35 71.66 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.515 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.46 -33.19 75.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.382 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.487 ' HA ' HD13 ' B' ' 34' ' ' LEU . 3.4 mm? -67.42 -40.14 85.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.268 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.342 0 O-C-N 119.76 -1.838 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.062 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 29.9 m -102.18 142.03 34.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.086 0.469 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 164.06 105.26 0.19 Allowed Glycine 0 CA--C 1.524 0.654 0 N-CA-C 110.704 -0.958 . . . . 0.0 110.704 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 124.16 -32.43 4.16 Favored Glycine 0 CA--C 1.525 0.71 0 N-CA-C 110.825 -0.91 . . . . 0.0 110.825 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -64.98 -40.12 88.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-O 121.101 0.476 . . . . 0.0 110.372 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 pt20 -60.17 -39.92 88.13 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.679 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.32 40.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.486 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -62.17 -34.75 77.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.479 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.65 ' HA ' HD12 ' A' ' 13' ' ' LEU . 22.0 tt0 -68.27 -38.05 81.33 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.461 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 13.7 tt0 -61.67 -32.63 72.81 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.499 -179.875 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.63 -38.95 58.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.515 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.65 HD12 ' HA ' ' A' ' 10' ' ' GLU . 11.4 mt -60.2 -41.2 92.48 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.666 -179.812 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.3 mt -69.9 -51.46 39.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.36 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . 0.612 ' O ' HD12 ' A' ' 19' ' ' LEU . 24.8 t -58.72 -45.65 89.14 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.921 -179.453 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.34 -35.16 76.64 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.65 -36.35 78.46 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.344 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -63.14 -39.66 95.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.342 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.612 HD12 ' O ' ' A' ' 15' ' ' SER . 2.7 mp -62.14 -42.83 99.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.456 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.458 HD11 ' HG2' ' B' ' 21' ' ' LYS . 11.5 mt -67.55 -32.28 72.94 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.472 179.899 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.7 mtp180 -61.45 -48.16 82.39 Favored 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.455 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 ptpt -76.33 -29.0 57.1 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.645 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.5 ttt85 -60.89 -58.6 7.75 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.503 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.601 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -61.37 -31.8 71.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.578 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 21.0 mt-10 -61.05 -35.52 77.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.565 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -76.84 -38.28 54.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.393 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.601 HD12 ' HA ' ' A' ' 24' ' ' ARG . 28.6 mt -63.44 -39.46 94.54 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.417 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 32.8 mttt -67.07 -35.71 80.41 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.416 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.8 m-70 -62.01 -32.78 73.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.453 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 59.0 mtpt -70.94 -42.86 69.28 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.492 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.586 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.6 tt -62.07 -47.03 86.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.505 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.79 -35.8 81.06 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.403 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -62.23 -38.93 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.424 -179.9 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.1 mt 60.32 160.91 0.05 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.527 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.338 0 O-C-N 119.898 -1.751 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 t -94.92 -41.04 9.38 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 121.126 0.489 . . . . 0.0 110.41 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 138.93 -117.43 1.39 Allowed Glycine 0 CA--C 1.525 0.692 0 N-CA-C 110.729 -0.948 . . . . 0.0 110.729 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.46 -37.58 94.35 Favored Glycine 0 CA--C 1.526 0.778 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.5 mtt 60.5 -177.11 0.11 Allowed 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.061 0.458 . . . . 0.0 110.593 179.915 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 83.7 mtp180 -60.57 -27.88 68.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.879 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 55.9 mtm-85 -59.03 -48.02 83.12 Favored 'General case' 0 N--CA 1.462 0.166 0 CA-C-O 121.154 0.502 . . . . 0.0 110.703 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -68.54 -37.84 80.33 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.363 -179.898 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 64.6 m-80 -70.35 -32.81 70.68 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.462 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -62.22 -47.58 83.8 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.427 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.3 p -62.36 -32.85 73.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.487 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.456 ' O ' HD12 ' B' ' 17' ' ' ILE . 36.1 m-70 -65.63 -46.06 80.7 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.5 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 mm100 -59.62 -32.04 70.05 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.676 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -32.62 50.1 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.514 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.503 ' OD1' HD11 ' B' ' 20' ' ' LEU . 2.3 t70 -70.62 -47.69 58.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.632 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -60.34 -71.53 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.531 0.237 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.356 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -44.68 -29.8 0.82 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.29 -0.868 . . . . 0.0 112.112 -178.082 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.9 t70 -76.7 -38.77 53.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.121 0.486 . . . . 0.0 110.303 179.845 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.503 HD11 ' OD1' ' B' ' 16' ' ' ASP . 20.0 mt -70.3 -35.66 73.82 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.305 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.458 ' HG2' HD11 ' A' ' 20' ' ' LEU . 19.8 mmtt -72.38 -35.66 68.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.488 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.7 ttt180 -61.72 -38.13 86.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.404 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 16.9 mm100 -70.21 -42.58 72.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.368 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -70.09 -31.81 69.57 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.495 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -48.88 79.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.976 -0.557 . . . . 0.0 110.536 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -79.18 -35.31 42.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.789 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.1 mt -62.48 -55.93 22.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.408 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -57.16 -44.08 83.13 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.647 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -55.11 -31.33 61.16 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.778 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -86.43 -34.17 20.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.18 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.789 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.7 t -67.52 -33.09 60.09 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.213 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.242 179.758 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -61.85 -32.79 73.16 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.439 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.33 -51.61 19.9 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.475 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? -69.91 140.92 53.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.9 -1.75 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.7 m -143.07 33.04 1.36 Allowed 'General case' 0 C--N 1.332 -0.192 0 CA-C-O 121.133 0.492 . . . . 0.0 110.428 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 73.22 -164.7 54.91 Favored Glycine 0 CA--C 1.525 0.664 0 N-CA-C 110.73 -0.948 . . . . 0.0 110.73 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.07 66.43 3.9 Favored Glycine 0 CA--C 1.526 0.743 0 N-CA-C 110.742 -0.943 . . . . 0.0 110.742 -179.903 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 p -75.63 -32.83 25.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-O 121.046 0.45 . . . . 0.0 110.246 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 39.0 mt-30 -68.42 -49.83 57.17 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.434 -179.925 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.05 -39.56 94.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.459 179.903 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -67.49 -45.47 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.477 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.417 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.2 tt0 -64.42 -43.38 94.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.447 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.2 tt0 -61.52 -32.7 72.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.426 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -81.21 -40.08 24.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.493 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.596 HD23 ' CD1' ' B' ' 17' ' ' ILE . 10.1 mt -61.62 -47.6 84.68 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.512 -179.912 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.417 HD11 ' HG2' ' A' ' 10' ' ' GLU . 50.1 mt -64.79 -52.32 55.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.388 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.0 m -59.41 -38.14 79.82 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.745 -179.669 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -70.09 -37.44 75.4 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.41 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -68.55 -35.0 76.81 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.337 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -62.21 -44.79 95.79 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.39 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.3 tp -62.0 -32.56 73.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.469 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.415 HD13 ' HB2' ' B' ' 20' ' ' LEU . 6.7 mt -70.82 -32.75 69.91 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.478 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 52.4 mtm-85 -62.43 -51.81 66.03 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -61.8 -32.82 73.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.475 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.4 ttt180 -70.88 -43.22 68.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.482 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.5 ttt-85 -69.17 -33.07 72.82 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.458 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -62.54 -37.35 85.76 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.516 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.7 mm-40 -75.17 -39.66 60.12 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.473 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 45.9 mt -62.1 -36.48 81.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -70.07 -32.29 70.31 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.467 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.8 m-70 -61.81 -54.07 47.29 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.565 -179.882 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.694 ' O ' HD22 ' A' ' 34' ' ' LEU . 34.3 mttt -63.61 -41.58 98.3 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.474 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.737 ' O ' HD23 ' A' ' 34' ' ' LEU . 3.0 tp -61.79 -36.65 81.72 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.421 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -83.82 -30.18 26.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.71 -179.869 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 26.6 tp60 -79.21 -65.41 1.0 Allowed 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.034 -0.53 . . . . 0.0 110.76 -179.782 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.737 HD23 ' O ' ' A' ' 31' ' ' LEU . 2.6 mm? 61.29 92.01 0.05 Allowed 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.309 -179.756 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.347 0 O-C-N 119.825 -1.797 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.076 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.7 m 60.57 161.91 0.06 Allowed 'General case' 0 N--CA 1.463 0.217 0 CA-C-O 121.105 0.479 . . . . 0.0 110.462 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.98 134.67 8.29 Favored Glycine 0 CA--C 1.525 0.672 0 N-CA-C 110.729 -0.949 . . . . 0.0 110.729 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 93.83 -48.99 2.26 Favored Glycine 0 CA--C 1.525 0.667 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.922 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.4 ttt 61.28 177.01 0.11 Allowed 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.073 0.463 . . . . 0.0 110.361 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.13 -28.66 66.76 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.724 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 13.5 ttp180 -60.13 -48.17 82.86 Favored 'General case' 0 C--N 1.332 -0.154 0 CA-C-O 121.079 0.466 . . . . 0.0 110.687 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.13 -41.86 98.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.413 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 29.1 m-20 -68.01 -32.94 73.68 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.379 179.887 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.2 m-20 -62.16 -46.25 89.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.769 -0.651 . . . . 0.0 110.322 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 44.1 p -62.37 -33.15 74.17 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.368 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 16.5 m-70 -64.13 -38.95 92.91 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.406 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -66.36 -39.03 88.9 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.696 -0.684 . . . . 0.0 110.608 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -60.42 -55.61 31.39 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.633 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -60.33 -40.24 89.95 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.324 179.845 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.596 ' CD1' HD23 ' A' ' 13' ' ' LEU . 16.8 mt -62.8 -74.16 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 115.755 -0.657 . . . . 0.0 109.96 179.706 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.41 -31.07 2.43 Favored 'General case' 0 CA--C 1.535 0.376 0 CA-C-N 115.235 -0.893 . . . . 0.0 111.79 -178.189 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -71.75 -36.58 70.46 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.275 179.779 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.415 ' HB2' HD13 ' A' ' 20' ' ' LEU . 36.9 mt -68.78 -47.27 66.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.344 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.3 mttm -61.77 -41.21 97.41 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.595 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -61.88 -35.01 77.07 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.459 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -82.18 -46.87 13.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.383 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -63.24 -41.91 99.13 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.36 -50.55 71.12 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.346 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.1 mt -66.03 -33.53 76.0 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.307 179.88 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.802 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.9 mt -64.84 -57.22 9.44 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.33 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -58.22 -43.38 87.68 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.592 179.885 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.7 tp-100 -55.58 -31.42 62.2 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.826 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -87.93 -33.85 18.33 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.152 179.703 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.802 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -71.01 -33.17 50.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.193 179.798 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmp_? -72.55 -37.44 68.27 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.353 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.72 -53.86 14.0 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.439 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.404 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -63.32 98.18 0.15 Allowed 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.373 0 O-C-N 119.945 -1.722 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.103 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 m 60.87 175.42 0.1 Allowed 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 121.113 0.483 . . . . 0.0 110.497 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.71 77.19 0.69 Allowed Glycine 0 CA--C 1.524 0.651 0 N-CA-C 110.786 -0.926 . . . . 0.0 110.786 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 111.74 -32.17 6.57 Favored Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.781 -0.928 . . . . 0.0 110.781 -179.901 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.476 HG21 ' CG ' ' B' ' 6' ' ' MET . 21.9 t -75.17 -31.64 24.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-O 120.973 0.415 . . . . 0.0 110.32 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 -61.05 -39.94 91.74 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.489 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.49 -42.07 53.82 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.96 -0.563 . . . . 0.0 110.428 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.83 -40.89 96.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.406 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -64.25 -33.7 76.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.296 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -62.6 -32.78 73.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.397 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.39 -42.17 62.44 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.454 -179.916 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.5 mt -62.05 -41.25 97.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.454 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 20.2 mt -68.05 -55.19 17.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 p -59.66 -34.18 72.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.775 -179.673 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -74.59 -43.01 57.65 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.365 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -66.21 -36.8 83.99 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.428 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -63.78 -37.25 86.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.408 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.53 -44.32 96.65 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.431 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.83 -31.35 71.91 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.543 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 75.1 mtt180 -61.11 -49.54 76.87 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.548 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt -62.21 -42.63 99.48 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.406 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 -66.26 -32.58 74.08 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.501 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 35.7 ttt180 -65.0 -57.27 9.14 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.466 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.09 -31.92 71.59 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.593 -179.822 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 mm-40 -74.7 -33.03 62.34 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.451 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.98 -32.93 72.85 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.457 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.0 tmmm? -77.62 -32.81 53.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.9 m170 -66.35 -39.17 89.01 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.348 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 7.1 mmpt? -71.35 -31.69 67.66 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.579 -179.881 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.419 HD12 HD23 ' B' ' 27' ' ' LEU . 12.3 mt -84.16 -32.63 24.52 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.559 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -88.48 -62.4 1.5 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.973 -0.558 . . . . 0.0 110.493 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 14.9 tt0 -61.29 -38.99 88.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.569 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 7.1 mt 61.16 -81.24 0.02 OUTLIER 'General case' 0 C--O 1.232 0.137 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.669 -179.938 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.31 0 O-C-N 119.63 -1.919 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.091 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 5.0 t -99.79 -64.52 1.03 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 121.068 0.461 . . . . 0.0 110.476 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 61.94 162.67 0.24 Allowed Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.801 -0.92 . . . . 0.0 110.801 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.83 31.5 78.47 Favored Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.846 -0.901 . . . . 0.0 110.846 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.476 ' CG ' HG21 ' A' ' 6' ' ' VAL . 3.4 ttt -74.85 -64.9 0.94 Allowed 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.113 0.482 . . . . 0.0 110.345 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 66.1 ttt-85 -78.36 -31.51 48.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.478 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.92 -43.3 98.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.394 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 29.9 mmtt -69.95 -45.27 67.81 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.351 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.3 m-20 -66.54 -31.65 72.51 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.522 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -60.72 -56.37 22.12 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.48 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.6 t -61.64 -32.97 73.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.471 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.476 ' O ' HD12 ' B' ' 17' ' ' ILE . 18.6 m-70 -62.56 -53.85 48.57 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.482 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 20.2 tm0? -58.23 -31.11 67.05 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.847 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -70.28 -43.96 69.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.458 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -62.4 -47.31 84.68 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.535 -179.873 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.1 mp -58.72 -72.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.441 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.11 -29.17 1.42 Allowed 'General case' 0 CA--C 1.535 0.371 0 CA-C-N 115.347 -0.842 . . . . 0.0 111.854 -178.233 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.3 t70 -77.37 -36.21 53.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.134 0.492 . . . . 0.0 110.407 179.882 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -71.93 -40.21 68.9 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.519 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 10.6 mmtp -61.62 -42.97 99.64 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.493 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.6 tpp180 -62.08 -34.61 76.62 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.505 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -53.4 8.68 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.428 179.874 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.22 -32.48 72.26 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.468 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -42.88 94.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.4 tp -67.46 -47.45 70.08 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.424 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.8 mp -62.2 -48.08 81.6 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.397 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -59.14 -44.09 92.05 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.414 179.895 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -56.11 -33.56 65.22 Favored 'General case' 0 N--CA 1.464 0.268 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.726 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 44.0 mt-30 -83.75 -34.03 24.93 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.105 179.558 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.8 t -71.26 -33.17 49.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.636 -0.711 . . . . 0.0 110.106 179.815 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.48 -38.53 91.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.416 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.31 -37.6 74.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.434 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 mt -80.23 -29.88 38.52 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.396 0 O-C-N 119.878 -1.764 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.8 m -72.81 -42.04 64.27 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.053 0.454 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.98 -165.39 38.25 Favored Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.785 -0.926 . . . . 0.0 110.785 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -97.2 58.01 1.19 Allowed Glycine 0 CA--C 1.526 0.753 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.9 p -62.12 -31.23 50.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-O 121.009 0.433 . . . . 0.0 110.427 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -58.4 -42.57 87.43 Favored 'General case' 0 N--CA 1.462 0.141 0 CA-C-N 115.936 -0.574 . . . . 0.0 110.701 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.1 -46.54 77.3 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.166 179.757 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -65.18 -38.28 90.01 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.361 179.806 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.469 ' HG2' HD11 ' A' ' 14' ' ' ILE . 10.4 tt0 -70.72 -33.16 70.56 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.3 179.905 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.1 mt-30 -61.21 -32.52 72.29 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.438 179.851 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mmtp -81.74 -32.39 31.57 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.454 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.5 mt -73.84 -48.33 31.98 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.445 -179.916 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.469 HD11 ' HG2' ' A' ' 10' ' ' GLU . 48.0 mt -62.56 -51.66 69.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.241 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 97.2 p -59.26 -32.14 69.72 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.659 -179.664 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -71.68 -45.82 60.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.341 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -67.45 -36.94 82.19 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.407 179.906 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -62.01 -36.43 81.52 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.38 179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.6 tt -66.62 -35.98 81.49 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.287 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -72.67 -32.24 65.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.425 179.871 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -61.72 -43.4 98.93 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.465 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -68.05 -33.9 75.43 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.04 -34.01 74.53 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.422 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.8 ttt-85 -69.26 -41.46 76.87 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.365 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.78 -35.75 80.82 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.418 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -67.94 -36.26 79.83 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.398 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.414 HD23 ' HA ' ' A' ' 27' ' ' LEU . 57.7 mt -64.1 -43.92 93.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.465 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 -34.66 78.73 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.47 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m-70 -62.69 -32.99 74.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.438 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -79.89 -37.89 33.79 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.571 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.6 tt -67.48 -45.33 76.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.377 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.25 -31.02 69.28 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.645 -179.925 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -64.36 -71.09 0.19 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.49 -179.858 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.9 mt -132.0 34.31 3.84 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.435 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.369 0 O-C-N 119.817 -1.802 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.09 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 14.7 m -71.59 -36.61 70.9 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 121.033 0.444 . . . . 0.0 110.389 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 107.74 -103.68 1.96 Allowed Glycine 0 CA--C 1.524 0.633 0 N-CA-C 110.791 -0.924 . . . . 0.0 110.791 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -122.61 96.4 0.56 Allowed Glycine 0 CA--C 1.523 0.592 0 N-CA-C 110.832 -0.907 . . . . 0.0 110.832 179.907 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 43.5 ttp -70.82 -63.69 1.05 Allowed 'General case' 0 C--N 1.331 -0.205 0 CA-C-O 121.088 0.47 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -60.61 -29.08 69.0 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.721 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.34 58.33 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.236 -179.917 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mmtp -63.06 -36.73 84.55 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 10.9 m120 -69.63 -36.29 75.99 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.299 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -61.81 -44.25 97.22 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.509 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 p -62.01 -32.77 73.29 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.421 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 14.3 m-70 -65.24 -40.73 94.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.437 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -66.93 -36.59 82.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.655 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -61.8 -46.23 90.4 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.498 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.58 -39.03 89.7 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.259 179.896 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.532 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.1 mt -62.14 -74.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.557 -0.747 . . . . 0.0 109.964 179.676 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.532 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.5 m-20 -45.5 -29.97 1.3 Allowed 'General case' 0 CA--C 1.534 0.355 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.684 -178.306 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -73.26 -39.94 65.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.193 179.804 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 39.7 mt -64.69 -39.15 93.17 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.317 179.817 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 12.3 mttm -65.95 -32.36 73.81 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.73 -0.668 . . . . 0.0 110.469 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 46.7 ttt85 -62.19 -51.41 67.91 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -66.9 -44.42 80.84 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.425 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.55 ' HA ' HD12 ' B' ' 27' ' ' LEU . 3.1 m-20 -65.03 -33.71 76.68 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.556 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.8 -55.57 28.62 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.529 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mp -62.79 -32.11 73.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.413 -179.872 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.881 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.3 mt -61.33 -63.0 1.43 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.547 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -58.3 -44.53 88.6 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.56 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.1 tt0 -55.35 -31.85 62.07 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.884 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.8 tp-100 -86.87 -34.65 19.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.019 179.66 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.881 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.5 t -69.1 -33.23 57.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.662 -0.699 . . . . 0.0 110.136 179.82 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -32.85 73.09 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.416 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.31 -38.56 90.56 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.459 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.409 ' HA ' HD13 ' B' ' 34' ' ' LEU . 4.0 mm? -87.7 179.19 6.55 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.299 0 O-C-N 119.764 -1.835 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.092 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.6 p -62.16 139.45 58.47 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.144 0.497 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.96 48.26 0.46 Allowed Glycine 0 CA--C 1.526 0.768 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 151.79 47.64 0.02 OUTLIER Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.841 -0.904 . . . . 0.0 110.841 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -88.91 -34.81 7.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-O 121.039 0.447 . . . . 0.0 110.36 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -62.35 -35.05 77.91 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.379 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.25 -46.37 13.78 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.41 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -64.96 -34.22 77.9 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -76.36 -44.55 35.94 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.387 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -62.11 -34.15 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -68.7 -37.63 79.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.371 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.767 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.5 mt -62.95 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.45 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.6 mt -66.97 -56.75 12.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.265 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 49.7 m -60.53 -30.9 70.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.731 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -61.4 -58.12 9.48 Favored 'General case' 0 C--O 1.232 0.162 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.507 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -61.41 -31.6 71.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.551 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -64.6 -34.81 79.13 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.324 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.7 mt -67.0 -43.16 83.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.257 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -63.74 -33.43 75.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.297 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -62.76 -40.3 96.84 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.387 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.9 mtmt -62.64 -39.03 92.55 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.4 179.8 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 tpt180 -66.22 -32.79 74.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.432 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.6 ttt-85 -61.78 -44.17 97.4 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.439 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -70.84 -42.36 70.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.385 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 24.1 mt-30 -64.34 -35.24 80.23 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.36 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -62.56 -42.22 99.4 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 mttt -62.68 -33.59 75.38 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.372 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.6 m-70 -67.72 -36.66 81.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.393 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 37.5 mttt -62.45 -45.45 93.03 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.435 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.535 HD12 HG22 ' B' ' 31' ' ' VAL . 1.8 tt -63.52 -45.62 89.79 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.378 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.4 tm-20 -64.19 -53.01 56.1 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.395 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -67.56 -69.91 0.29 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.494 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.6 mt -80.32 107.71 13.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.329 0 O-C-N 119.855 -1.778 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.7 t -141.06 106.07 4.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.123 0.487 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.63 -89.04 0.08 OUTLIER Glycine 0 CA--C 1.526 0.766 0 N-CA-C 110.709 -0.956 . . . . 0.0 110.709 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -100.55 35.23 4.97 Favored Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.0 ptm -62.31 -30.1 70.91 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.931 0.396 . . . . 0.0 110.664 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 36.7 ttt-85 -61.43 -39.98 92.78 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 44.1 mtm-85 -71.64 -44.13 64.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.481 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 18.1 mtpp -63.6 -48.13 78.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.392 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 32.2 m-80 -62.34 -33.69 75.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.455 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.24 -40.38 74.49 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.472 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.2 m -63.0 -36.51 83.79 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.767 ' HB3' HD22 ' A' ' 13' ' ' LEU . 86.8 m-70 -68.31 -32.88 73.33 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.535 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -63.54 -44.25 94.75 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.452 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -62.25 -46.75 87.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.399 179.908 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -61.79 -39.78 92.9 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.151 179.867 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.512 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.8 mm -61.77 -74.02 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.662 -0.699 . . . . 0.0 109.96 179.748 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.512 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.0 m-20 -46.68 -29.23 1.78 Allowed 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.129 -0.941 . . . . 0.0 111.652 -178.178 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.98 -36.9 64.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.251 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -69.55 -49.97 49.22 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.435 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.423 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 29.2 mttt -61.37 -36.54 80.52 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.532 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 22' ' ' ARG . . . . . 0.461 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.7 ttt-85 -62.18 -41.6 98.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.406 -179.858 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -72.75 -50.63 23.33 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.466 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -63.46 -31.87 73.16 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.546 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -66.23 0.57 Allowed 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.523 -179.915 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.461 HD23 ' O ' ' B' ' 22' ' ' ARG . 2.6 pp -60.44 -30.08 69.42 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.789 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.82 ' O ' HG23 ' B' ' 31' ' ' VAL . 14.7 mt -61.4 -56.61 18.42 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.477 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -58.3 -44.24 88.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.657 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -54.2 -30.72 50.85 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.982 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 mm100 -89.61 -33.59 16.62 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.158 179.792 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.82 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.3 t -71.01 -33.2 50.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.126 179.91 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 tpt180 -66.35 -38.72 88.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.438 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.81 -67.21 0.8 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.466 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.475 HD12 ' N ' ' B' ' 34' ' ' LEU . 10.9 mp -62.2 -65.47 0.68 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.354 0 O-C-N 119.865 -1.772 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.027 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 19.0 p -160.07 153.0 21.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.087 0.47 . . . . 0.0 110.519 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.09 67.62 0.01 OUTLIER Glycine 0 CA--C 1.525 0.67 0 N-CA-C 110.737 -0.945 . . . . 0.0 110.737 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -165.9 34.25 0.24 Allowed Glycine 0 CA--C 1.524 0.621 0 N-CA-C 110.763 -0.935 . . . . 0.0 110.763 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.3 p -72.34 -32.67 43.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-O 121.062 0.458 . . . . 0.0 110.228 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -62.21 -49.94 73.76 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.467 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.85 -46.41 88.04 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.382 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -64.58 -38.91 92.63 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.487 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -70.95 -34.35 71.37 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.38 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.411 ' HA ' HD12 ' A' ' 14' ' ' ILE . 1.5 tp-100 -62.04 -32.82 73.36 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.46 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.6 mtmm -78.65 -38.81 38.7 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.519 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.435 HD23 ' CD1' ' B' ' 17' ' ' ILE . 4.6 mt -61.62 -43.01 99.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.531 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.411 HD12 ' HA ' ' A' ' 11' ' ' GLN . 15.6 mt -63.9 -55.44 22.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.5 m -60.43 -33.68 72.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.932 -0.577 . . . . 0.0 110.648 -179.666 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -67.5 -35.98 80.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.3 tm-20 -66.82 -39.17 87.59 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.462 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -62.34 -40.24 95.73 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.51 -33.07 74.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.291 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 mt -68.66 -36.54 78.71 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 45.1 mtm180 -61.92 -37.61 85.31 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.3 mttt -77.61 -31.31 52.83 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.465 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -60.95 -57.56 12.14 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 115.967 -0.56 . . . . 0.0 110.558 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -31.5 71.28 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.626 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -62.07 -41.35 98.08 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.271 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.6 tt0 -79.37 -32.95 43.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.36 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 17.2 mt -62.88 -54.25 41.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -32.6 72.23 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.481 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -63.22 -33.09 74.74 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.338 179.913 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 28.2 mttt -72.19 -35.7 69.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.35 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.472 HD12 ' HA ' ' A' ' 31' ' ' LEU . 8.5 tp -62.04 -53.11 60.13 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.433 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -61.76 -31.04 71.2 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.562 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -63.19 -40.8 98.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.391 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -84.18 85.53 7.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.267 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.339 0 O-C-N 119.868 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.112 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 67.9 m -69.75 -52.44 25.34 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 121.065 0.459 . . . . 0.0 110.391 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 163.49 -111.48 0.47 Allowed Glycine 0 CA--C 1.525 0.71 0 N-CA-C 110.7 -0.96 . . . . 0.0 110.7 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -146.01 34.27 1.44 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.731 -0.948 . . . . 0.0 110.731 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.78 -32.52 71.84 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.083 0.468 . . . . 0.0 110.651 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 9.1 ttm180 -69.85 -33.16 71.9 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.506 179.926 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 42.1 mtt180 -63.18 -54.31 39.64 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.403 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -62.41 -44.04 97.38 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.381 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -66.79 -31.65 72.42 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -60.96 -46.09 92.1 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.525 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.5 p -63.47 -33.43 75.56 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.364 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.0 m-70 -66.79 -36.76 83.13 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.497 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -70.19 -33.79 72.15 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.529 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.54 -54.01 50.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.651 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.404 ' OD1' HD11 ' B' ' 20' ' ' LEU . 4.9 t70 -62.2 -41.1 98.05 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.34 179.787 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.481 HG22 ' N ' ' B' ' 18' ' ' ASP . 12.6 mt -62.14 -70.1 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.073 179.852 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.481 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.49 -37.72 5.54 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.353 -0.839 . . . . 0.0 111.707 -178.112 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -64.51 -39.05 93.05 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.306 0.574 . . . . 0.0 109.844 179.575 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.404 HD11 ' OD1' ' B' ' 16' ' ' ASP . 38.2 mt -75.57 -35.41 60.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.115 179.657 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -73.27 -38.4 65.94 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.502 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.4 mtp180 -61.71 -42.14 98.54 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.473 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.52 ' OE1' HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -68.33 -32.46 72.59 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.43 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -80.81 -31.66 35.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.516 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.86 -42.24 97.49 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.592 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.1 mt -78.56 -32.55 47.87 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.454 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.724 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.0 mt -62.53 -56.37 18.59 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.365 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.56 -31.28 70.4 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.794 -179.865 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 34.5 mt-30 -60.08 -36.19 76.84 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.489 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -84.53 -36.53 22.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.724 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.4 t -62.75 -36.07 73.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.129 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 mmt180 -66.34 -40.23 89.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.419 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.42 -33.7 67.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.394 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.2 mp -115.06 91.64 3.68 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.39 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.335 0 O-C-N 119.756 -1.84 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.144 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 10.4 m -71.29 158.96 35.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.029 0.442 . . . . 0.0 110.474 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.05 78.03 0.15 Allowed Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.746 -0.942 . . . . 0.0 110.746 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 160.63 -57.16 0.31 Allowed Glycine 0 CA--C 1.526 0.719 0 N-CA-C 110.684 -0.966 . . . . 0.0 110.684 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.5 p -62.02 -32.33 54.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.073 0.463 . . . . 0.0 110.257 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 -61.72 -42.8 99.43 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.53 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.54 -44.53 96.89 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.486 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -71.85 -32.93 68.01 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.375 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -71.55 -40.78 69.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.507 ' HA ' HD12 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -61.86 -32.0 72.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.394 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.3 tptt -72.19 -32.73 67.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.51 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.407 HD22 ' HB3' ' B' ' 13' ' ' HIS . 2.0 mt -72.15 -39.15 68.95 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.526 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 11' ' ' GLN . 37.8 mt -64.16 -53.01 48.82 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.286 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.0 p -59.65 -32.17 70.2 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.582 -179.777 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -64.91 -35.56 81.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.265 179.834 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 39.1 tt0 -70.27 -42.72 71.76 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.328 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.4 t0 -62.34 -39.75 94.11 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.334 179.875 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.403 HD23 ' O ' ' A' ' 19' ' ' LEU . 4.8 tt -62.79 -37.75 87.94 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.279 179.849 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.413 HD21 ' CG ' ' B' ' 21' ' ' LYS . 9.5 mt -63.05 -33.95 76.53 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.689 -0.687 . . . . 0.0 110.182 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.0 mtt85 -64.77 -37.05 86.3 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.166 179.889 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -62.4 -41.92 99.04 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.304 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.5 tpt180 -62.71 -34.99 78.3 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.282 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -62.88 -53.43 54.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.323 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -67.29 -35.79 80.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.331 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 -61.4 -39.44 90.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.426 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.5 mt -62.75 -51.31 67.65 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.354 179.784 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 42.1 tttm -62.87 -38.78 92.25 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.253 179.904 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.0 m-70 -66.02 -32.32 73.73 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.508 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.4 tptm -63.5 -37.87 88.95 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.44 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.459 HD13 HG13 ' B' ' 31' ' ' VAL . 8.6 tp -74.42 -52.22 12.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.541 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -99.17 38.0 1.47 Allowed 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.539 -179.919 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 -61.06 -30.39 70.3 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.651 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 22.0 mt -147.41 30.88 0.91 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.365 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.303 -1.421 0 O-C-N 119.89 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 18.5 p -144.73 32.97 1.14 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.071 0.462 . . . . 0.0 110.416 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 125.42 171.06 13.17 Favored Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.11 102.1 0.44 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.79 -0.924 . . . . 0.0 110.79 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 73.3 mtm -79.57 -62.85 1.56 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-O 121.076 0.465 . . . . 0.0 110.36 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 21.3 ttt85 -62.37 -32.88 73.75 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.445 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.3 -54.07 42.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tttp -62.12 -34.68 76.8 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.434 179.9 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.7 m-80 -67.6 -35.26 78.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.462 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -69.49 -37.64 77.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.3 p -69.33 -35.93 76.42 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.445 -179.887 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.407 ' HB3' HD22 ' A' ' 13' ' ' LEU . 50.4 m-70 -62.47 -35.1 78.27 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.384 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -70.41 -36.18 73.88 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.609 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -61.79 -54.45 42.09 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.552 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -61.38 -38.97 88.97 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.198 179.786 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.491 HG22 ' N ' ' B' ' 18' ' ' ASP . 15.3 mt -62.51 -72.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.888 179.669 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.491 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -47.73 -28.48 2.5 Favored 'General case' 0 CA--C 1.534 0.363 0 CA-C-N 115.128 -0.942 . . . . 0.0 111.725 -178.134 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -76.43 -31.64 57.99 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.549 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -74.13 -34.61 63.96 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.352 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.413 ' CG ' HD21 ' A' ' 20' ' ' LEU . 34.8 mttp -69.61 -47.53 63.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.548 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ptt180 -59.11 -32.09 69.51 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.626 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 55.0 tp60 -77.83 -46.45 21.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.206 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -63.22 -33.42 75.45 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.376 179.902 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.67 -32.92 73.09 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.401 179.883 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -37.97 68.85 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.486 179.877 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.704 ' O ' HG23 ' B' ' 31' ' ' VAL . 92.2 mt -63.6 -50.67 68.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -60.46 -31.45 70.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.679 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -59.6 -47.36 85.89 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.517 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -69.47 -33.57 73.09 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.289 179.728 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.704 HG23 ' O ' ' B' ' 27' ' ' LEU . 39.0 t -69.68 -34.31 60.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.151 179.897 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.2 ttm180 -67.5 -32.2 72.86 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.468 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.88 32.95 2.71 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.445 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 14.9 mt -144.87 92.63 2.3 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.403 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.329 0 O-C-N 119.977 -1.702 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.3 m -149.77 -69.03 0.2 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.112 0.482 . . . . 0.0 110.407 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -106.72 -102.28 2.79 Favored Glycine 0 CA--C 1.525 0.699 0 N-CA-C 110.719 -0.952 . . . . 0.0 110.719 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -128.11 58.59 0.7 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.685 -0.966 . . . . 0.0 110.685 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -75.86 -32.6 24.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-O 121.071 0.462 . . . . 0.0 110.334 -179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -61.55 -34.14 75.06 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.53 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.19 -45.16 20.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.461 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -62.42 -33.37 74.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.351 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.676 ' OE2' HD11 ' A' ' 14' ' ' ILE . 3.9 tt0 -78.01 -32.02 50.86 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.45 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -60.2 -35.17 74.79 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.587 -179.865 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -81.83 -29.65 32.51 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.649 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.82 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.0 mt -75.73 -43.93 44.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.391 179.904 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' OE2' ' A' ' 10' ' ' GLU . 11.1 mt -62.48 -49.96 81.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.346 179.797 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.3 t -57.52 -37.9 73.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.85 -179.541 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -65.62 -43.18 90.35 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.257 179.79 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -61.79 -39.7 92.65 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.24 179.865 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 27.6 t70 -60.97 -33.84 73.83 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.338 179.897 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.497 HD23 ' C ' ' A' ' 19' ' ' LEU . 8.9 tt -62.67 -45.16 94.09 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.751 -0.659 . . . . 0.0 110.011 179.804 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.1 mt -72.92 -33.9 66.25 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.679 -0.692 . . . . 0.0 110.196 179.688 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -64.25 -44.22 92.46 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.242 179.886 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.9 tmmm? -62.27 -34.36 76.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.389 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 54.5 ttt180 -70.37 -33.52 71.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.392 179.695 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 ttp85 -65.47 -55.52 17.48 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.369 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -61.56 -31.81 71.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.569 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.6 tt0 -66.73 -40.71 88.47 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.8 mt -65.16 -39.04 92.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.42 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.7 tmtt? -69.4 -38.86 78.15 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.806 -0.633 . . . . 0.0 110.429 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 24.4 m170 -64.86 -39.77 94.09 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.386 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.7 ttpp -61.35 -51.39 69.01 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.544 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.525 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.1 tt -61.26 -36.55 80.31 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.436 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -60.13 -54.63 43.65 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.631 -179.87 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -99.98 32.31 2.98 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.544 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.466 ' HA ' HD13 ' A' ' 34' ' ' LEU . 4.5 mm? 59.72 165.21 0.06 Allowed 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.644 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.886 -1.759 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.023 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 8.7 t -108.95 -47.14 3.49 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-O 121.017 0.437 . . . . 0.0 110.428 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 111.09 -36.48 4.2 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.778 -0.929 . . . . 0.0 110.778 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.45 -32.52 54.85 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.692 -0.963 . . . . 0.0 110.692 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 29.0 ttp -61.95 -56.53 18.26 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.073 0.463 . . . . 0.0 110.442 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.24 -33.09 75.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.478 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -68.46 -54.66 15.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.412 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -41.32 98.0 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.38 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -62.85 -35.23 79.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.434 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -63.19 -43.7 97.43 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.481 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 52.2 p -64.78 -33.02 75.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.82 ' HB3' HD22 ' A' ' 13' ' ' LEU . 40.7 m-70 -64.54 -36.47 84.33 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.364 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.3 mt-30 -69.79 -40.88 75.73 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.5 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -62.57 -41.86 99.2 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.521 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.2 -39.59 90.78 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -61.66 -75.03 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.782 -0.645 . . . . 0.0 109.978 179.678 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.91 -29.69 1.48 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 115.229 -0.896 . . . . 0.0 111.704 -178.381 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.83 -39.9 66.2 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.125 179.669 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.2 mt -65.93 -41.12 91.75 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.236 179.774 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -61.75 -33.39 73.98 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 -63.63 -55.14 25.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.527 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.465 HE22 HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -62.73 -43.65 98.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.403 -179.941 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 -61.88 -34.49 76.11 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.22 -32.66 73.86 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.423 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.47 ' HA ' HD13 ' B' ' 26' ' ' LEU . 1.9 mm? -69.94 -40.23 75.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.824 ' O ' HG23 ' B' ' 31' ' ' VAL . 13.9 mt -62.49 -54.33 41.56 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -58.55 -43.99 89.51 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.622 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.2 tp-100 -54.36 -40.01 67.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.862 -179.824 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 40.7 mm-40 -75.92 -33.66 59.89 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.12 179.463 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.824 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -71.59 -32.79 46.95 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.685 -0.688 . . . . 0.0 110.211 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.71 -36.6 76.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.368 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.3 -35.52 79.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.377 -179.898 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.6 mm? -91.54 -66.53 0.92 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.297 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.867 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 -0.008 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.4 m 63.58 -79.38 0.03 OUTLIER 'General case' 0 N--CA 1.464 0.245 0 O-C-N 123.398 0.437 . . . . 0.0 110.691 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 87.1 122.74 1.6 Allowed Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 60.27 30.83 71.86 Favored Glycine 0 CA--C 1.525 0.677 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.5 p -75.71 -33.9 27.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.043 0.449 . . . . 0.0 110.273 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -69.52 -32.73 71.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.481 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.59 -55.09 12.76 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.464 -179.934 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -61.3 -31.54 71.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.704 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -61.16 -57.3 13.05 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.621 -179.854 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -61.05 -30.56 70.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.707 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -32.37 53.7 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.488 -179.897 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.716 HD22 ' HB3' ' B' ' 13' ' ' HIS . 20.6 mt -73.72 -42.51 61.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.544 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.1 mt -63.3 -51.1 75.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 41.8 t -58.08 -44.48 87.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.754 -179.443 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -67.68 -46.75 71.41 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.247 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 -62.49 -32.65 73.59 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.36 179.831 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -61.71 -40.14 93.98 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.389 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.0 tt -62.62 -50.96 69.16 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.185 179.784 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.546 HD21 ' HG2' ' B' ' 21' ' ' LYS . 9.9 mt -63.58 -32.63 74.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.274 179.748 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.5 mtp180 -61.72 -35.13 77.17 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.37 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -68.61 -43.67 75.91 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.388 179.744 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -44.02 82.71 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.218 179.828 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.688 ' HG3' HD23 ' B' ' 20' ' ' LEU . 0.1 OUTLIER -60.64 -35.55 76.47 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.501 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -61.5 -45.77 92.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.595 -179.831 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -61.16 -43.7 98.47 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.499 -179.856 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 48.1 mt -66.94 -32.43 73.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.551 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.4 ttmt -80.54 -32.62 36.7 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.471 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.7 m-70 -61.76 -31.93 72.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.548 -179.879 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.7 ttmm -83.82 -47.57 10.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 -179.813 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.443 HD22 ' HA ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -65.35 -44.98 85.98 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.443 -179.833 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -61.82 -31.7 71.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.631 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -60.99 -31.93 71.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.593 -179.888 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 mt 61.2 -81.38 0.02 OUTLIER 'General case' 0 N--CA 1.462 0.146 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.61 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 119.783 -1.823 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 15.2 p -128.44 71.26 1.39 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.273 0.559 . . . . 0.0 110.411 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -87.47 92.65 1.82 Allowed Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.81 -0.916 . . . . 0.0 110.81 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 128.13 -40.94 1.65 Allowed Glycine 0 CA--C 1.525 0.715 0 N-CA-C 110.608 -0.997 . . . . 0.0 110.608 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 39.8 mtm -62.09 -31.57 72.03 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.979 0.419 . . . . 0.0 110.474 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -37.5 82.71 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.59 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 25.0 mtt-85 -72.06 -33.28 67.83 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.369 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -74.32 -41.04 61.77 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.383 -179.921 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 13.4 m-80 -72.29 -35.9 68.81 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -62.26 -37.06 84.02 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.3 m -73.32 -30.29 63.26 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.51 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.716 ' HB3' HD22 ' A' ' 13' ' ' LEU . 21.0 m-70 -59.6 -47.68 84.64 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.626 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -65.67 -48.74 71.08 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.509 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 -61.68 -44.58 96.68 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.43 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -60.97 -39.26 88.88 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.368 179.845 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.526 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.0 mt -62.28 -75.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.037 179.708 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.526 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.82 -32.58 2.65 Favored 'General case' 0 CA--C 1.534 0.344 0 CA-C-N 115.194 -0.912 . . . . 0.0 111.784 -178.326 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.1 t70 -70.26 -37.74 74.95 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.251 179.762 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.688 HD23 ' HG3' ' A' ' 24' ' ' ARG . 12.0 mt -62.13 -60.22 3.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.413 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.546 ' HG2' HD21 ' A' ' 20' ' ' LEU . 1.7 mmtm -57.3 -31.24 65.46 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.918 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 4.0 mmm180 -63.71 -64.91 0.77 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.686 -179.754 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -27.27 66.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.07 -179.688 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -64.85 -32.79 74.65 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.032 0.444 . . . . 0.0 110.344 179.877 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.21 -47.19 37.0 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.126 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mp -69.36 -33.94 73.83 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.316 179.777 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.846 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.1 mt -62.62 -46.44 88.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.293 179.822 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.67 -44.46 85.74 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.566 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -56.58 -36.65 69.6 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.683 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -81.4 -36.34 29.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.189 179.66 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.846 HG23 ' O ' ' B' ' 27' ' ' LEU . 49.1 t -69.14 -31.88 51.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.244 179.81 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.2 tpt180 -60.71 -33.73 73.31 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.73 -179.898 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.99 -70.3 0.74 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.655 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.494 HD21 ' HA ' ' B' ' 31' ' ' VAL . 60.8 mt 61.0 100.4 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.451 -179.883 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.374 0 O-C-N 119.744 -1.847 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.054 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.2 m -100.91 -63.53 1.13 Allowed 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.068 0.461 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.83 93.0 0.47 Allowed Glycine 0 CA--C 1.523 0.583 0 N-CA-C 110.71 -0.956 . . . . 0.0 110.71 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 109.05 -43.95 1.6 Allowed Glycine 0 CA--C 1.524 0.654 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.919 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.9 t -70.49 -35.04 60.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-O 121.094 0.473 . . . . 0.0 110.318 179.85 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -67.9 -34.63 77.01 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.37 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.47 -40.7 76.96 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.371 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -74.08 -33.68 63.74 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.482 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -64.53 -50.48 67.17 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 30.5 tt0 -62.31 -32.82 73.62 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.2 tttm -67.8 -37.68 82.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.393 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.582 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.1 mt -65.05 -39.29 93.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.432 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.1 mt -67.98 -55.72 15.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.207 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.331 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.6 p -59.68 -33.25 71.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.628 -179.761 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.66 -47.69 52.6 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -66.56 -36.33 82.41 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.347 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -60.33 -31.71 70.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.671 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.74 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.2 tt -73.77 -37.09 65.11 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.439 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.2 mt -67.37 -47.56 70.03 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.396 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.6 ptm180 -60.94 -31.64 71.18 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.666 -179.884 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 28.6 tttm -64.92 -41.48 95.51 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.456 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.3 ttt85 -65.96 -32.69 74.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.452 179.892 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 11.8 ttt-85 -62.13 -41.16 97.99 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.59 -35.79 77.83 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.395 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -74.44 -35.18 63.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.404 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.473 HD13 ' HB2' ' B' ' 27' ' ' LEU . 21.7 mt -63.79 -37.31 86.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.435 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -68.6 -41.24 79.87 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.3 m-70 -63.41 -36.39 83.58 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.436 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.9 tptt -63.62 -36.27 83.27 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.47 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.9 mt -72.48 -39.56 67.6 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.524 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 37.8 mm-40 -69.13 -36.71 77.76 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.455 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.4 mt-30 -77.88 -47.02 19.73 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.394 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 84.6 mt -111.89 87.67 2.62 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.452 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.315 0 O-C-N 119.845 -1.784 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 57.4 m -127.19 -50.9 1.42 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.453 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.23 -103.53 0.21 Allowed Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.2 -32.61 84.74 Favored Glycine 0 CA--C 1.525 0.669 0 N-CA-C 110.772 -0.931 . . . . 0.0 110.772 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 19.4 mtt 61.15 -177.84 0.11 Allowed 'General case' 0 C--N 1.331 -0.204 0 CA-C-O 121.112 0.482 . . . . 0.0 110.566 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 35.3 mtt180 -62.08 -27.9 69.24 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.858 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 7.2 mmp_? -58.24 -50.32 73.98 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.818 -179.763 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -67.0 -35.41 79.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.921 -0.582 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 48.9 m-20 -61.35 -39.54 90.99 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.537 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -65.84 -53.11 44.24 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 72.2 p -66.2 -31.15 71.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.624 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -60.51 -38.04 83.08 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.56 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -72.22 -36.92 69.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.439 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -64.81 -51.12 63.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.446 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -60.45 -40.59 91.72 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.42 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.582 ' CD1' HD23 ' A' ' 13' ' ' LEU . 19.6 mt -62.21 -74.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.69 -0.686 . . . . 0.0 109.971 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.86 -29.68 1.45 Allowed 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.174 -0.921 . . . . 0.0 111.857 -178.256 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.2 t70 -73.96 -37.92 64.35 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.267 179.93 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.5 mt -66.6 -40.54 88.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.381 179.866 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.522 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 27.1 mttt -61.8 -36.53 81.37 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.452 -179.91 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 44.1 ttt180 -62.0 -53.07 60.74 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.529 -179.858 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -63.89 -51.56 63.98 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.51 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.04 -30.97 70.63 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.619 -179.877 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.29 -45.82 92.0 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.742 -179.882 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mp -73.11 -31.52 64.37 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.673 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.79 ' O ' HG23 ' B' ' 31' ' ' VAL . 94.1 mt -67.06 -58.5 4.79 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.593 -179.836 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.45 -33.36 69.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.933 -179.74 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -61.4 -32.64 72.58 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.452 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -94.34 -40.32 10.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.79 HG23 ' O ' ' B' ' 27' ' ' LEU . 40.5 t -62.25 -33.02 56.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.201 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.268 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 43.7 ttt85 -60.78 -32.05 71.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.52 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.24 -32.86 74.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.462 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.442 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.1 mm? -96.84 103.13 15.02 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.334 179.897 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 119.809 -1.807 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.061 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' HA ' ' HE2' ' B' ' 6' ' ' MET . 69.4 m 60.61 102.75 0.02 OUTLIER 'General case' 0 C--N 1.333 -0.143 0 CA-C-O 121.138 0.494 . . . . 0.0 110.473 . . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -122.73 55.1 0.69 Allowed Glycine 0 CA--C 1.525 0.672 0 N-CA-C 110.804 -0.918 . . . . 0.0 110.804 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.85 85.81 0.06 OUTLIER Glycine 0 CA--C 1.525 0.667 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.898 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -75.33 -32.64 26.14 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-O 121.062 0.458 . . . . 0.0 110.309 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 -62.22 -38.71 90.25 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.366 -179.946 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.18 -34.45 49.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.46 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -74.94 -32.72 61.82 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.327 -179.944 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.532 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.5 tt0 -70.11 -46.28 65.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.536 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.6 pt20 -60.88 -31.21 70.69 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.699 -179.943 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.4 tptt -77.19 -33.69 56.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.534 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.9 mt -72.87 -42.32 63.8 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.556 -179.921 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.532 HD11 ' HG2' ' A' ' 10' ' ' GLU . 13.8 mt -64.16 -54.76 27.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.382 -179.898 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -59.31 -35.51 73.93 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.726 -179.598 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -68.02 -43.36 78.97 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.345 179.919 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -66.76 -35.9 81.18 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.346 179.844 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -66.19 -35.77 81.33 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.241 179.933 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -61.82 -44.51 96.71 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.357 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.75 -36.96 82.53 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.362 179.934 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 87.6 mtt180 -62.3 -33.22 74.25 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.363 179.886 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -64.99 -45.86 83.88 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.255 179.856 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.1 ttt85 -62.19 -36.24 81.3 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.714 -0.675 . . . . 0.0 110.298 179.9 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.585 ' NH1' HD22 ' B' ' 20' ' ' LEU . 5.1 ttm105 -63.82 -34.17 77.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.226 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.58 -35.95 82.34 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.168 179.89 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -78.38 -32.6 48.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.371 179.782 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.428 HD12 ' HA ' ' A' ' 24' ' ' ARG . 16.1 mt -62.13 -55.69 26.26 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.449 179.897 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -60.65 -29.58 69.35 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.691 -179.981 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.3 m170 -60.94 -44.94 96.53 Favored 'General case' 0 C--N 1.333 -0.141 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.426 179.891 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -63.21 -37.38 87.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.418 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.49 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.5 tt -75.07 -41.8 58.21 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.385 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -61.64 -30.2 70.56 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.591 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -98.15 38.56 1.31 Allowed 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.519 -179.881 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.423 HD12 ' HA ' ' A' ' 31' ' ' LEU . 11.4 mt -128.67 119.15 24.13 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.401 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.306 0 O-C-N 119.864 -1.773 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.113 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.4 m -154.17 115.07 4.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.067 0.46 . . . . 0.0 110.403 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -124.07 -109.32 1.86 Allowed Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.789 -0.924 . . . . 0.0 110.789 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.04 65.2 2.29 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.696 -0.962 . . . . 0.0 110.696 -179.973 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.449 ' HE2' ' HA ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -77.2 -52.11 9.81 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 121.067 0.46 . . . . 0.0 110.338 -179.844 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 5.1 mmt180 -73.52 -32.1 64.05 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.54 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 17.9 mtt180 -61.46 -49.46 76.71 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.494 -179.885 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 46.2 mttm -61.72 -42.57 99.12 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.53 -179.938 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 39.0 m-80 -71.7 -30.33 65.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.657 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -60.44 -54.62 43.43 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.617 -179.86 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.3 t -60.66 -32.7 71.88 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.639 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 28.7 m-70 -64.72 -52.83 55.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.504 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -62.14 -34.43 76.36 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.591 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -60.55 -54.38 46.17 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.599 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -61.59 -40.12 93.65 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.246 179.825 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.521 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.8 mt -62.19 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.012 179.755 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.521 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.6 OUTLIER -45.02 -30.21 1.0 Allowed 'General case' 0 CA--C 1.535 0.379 0 CA-C-N 115.207 -0.906 . . . . 0.0 111.832 -178.275 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -74.47 -40.38 61.91 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.991 -0.55 . . . . 0.0 110.159 179.691 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.585 HD22 ' NH1' ' A' ' 24' ' ' ARG . 29.3 mt -65.45 -46.28 80.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.151 179.681 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.6 tptp -58.01 -36.13 72.24 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.73 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.45 -34.27 76.86 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.165 179.822 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.2 mm100 -70.63 -56.53 6.26 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.692 -0.686 . . . . 0.0 110.557 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.4 ' ND2' ' NH2' ' A' ' 24' ' ' ARG . 36.1 m-20 -61.4 -32.46 72.4 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.496 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -54.05 48.69 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.558 -179.951 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.07 -32.96 71.3 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.494 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.4 mt -67.15 -47.75 70.11 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.396 179.936 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 28' ' ' GLU . . . . . 0.6 ' HA ' HG12 ' B' ' 31' ' ' VAL . 3.3 tp10 -66.98 -45.93 76.15 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.399 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 38.3 tt0 -59.51 -22.33 61.48 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.745 -0.662 . . . . 0.0 111.156 -179.913 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -99.43 -46.27 5.55 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-O 120.978 0.418 . . . . 0.0 110.991 -179.659 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' B' ' 28' ' ' GLU . 2.8 p -54.67 -33.5 27.6 Favored 'Isoleucine or valine' 0 CA--C 1.538 0.494 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.426 -179.217 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 25.4 ptt180 -61.29 -31.56 71.39 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.567 -179.899 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.89 -36.35 72.71 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp -85.4 141.26 30.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.398 179.941 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.354 0 O-C-N 119.911 -1.743 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 53.2 m -120.89 33.9 5.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.106 0.479 . . . . 0.0 110.366 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.84 -143.72 17.28 Favored Glycine 0 CA--C 1.525 0.657 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -82.77 71.8 2.94 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.91 -46.36 40.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-O 121.067 0.46 . . . . 0.0 110.285 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -61.36 -31.48 71.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.538 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.07 -50.0 57.81 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -69.89 -32.9 71.48 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.441 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 tt0 -72.73 -39.3 67.02 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.88 -32.29 72.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.486 -179.948 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -78.08 -33.07 50.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' B' ' 13' ' ' HIS . 28.1 mt -73.63 -46.51 46.42 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.517 -179.884 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 35.4 mt -62.75 -51.11 76.12 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.367 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.1 m -58.73 -36.72 74.76 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.748 -179.713 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.1 -45.56 66.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.294 179.89 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 tt0 -62.4 -34.94 77.73 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.316 179.932 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -62.39 -36.66 82.99 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.349 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 mt -62.68 -49.91 73.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.212 179.864 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.5 mt -64.45 -33.03 74.93 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.325 179.851 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 53.9 mtp180 -61.98 -42.32 99.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.38 179.938 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.36 -37.03 84.11 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.38 179.902 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.3 tpt180 -69.63 -33.01 72.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.375 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 33.0 ttt180 -67.13 -46.89 72.74 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.44 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -62.06 -42.12 98.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.4 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -64.43 -44.16 92.05 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.344 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.402 HD23 ' HA ' ' A' ' 27' ' ' LEU . 35.0 mt -63.05 -36.57 84.01 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.44 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.9 ttpt -63.81 -38.28 90.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.396 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 80.3 m-70 -62.95 -33.64 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.419 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 18.0 ttpt -72.81 -39.05 66.97 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.355 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.622 HD21 HG22 ' B' ' 31' ' ' VAL . 14.9 mt -66.15 -38.94 89.36 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.446 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -65.92 -57.78 7.06 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.403 -179.885 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.45 ' HB3' HD12 ' A' ' 34' ' ' LEU . 56.7 mt-30 -66.76 -61.76 1.8 Allowed 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.422 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.45 HD12 ' HB3' ' A' ' 33' ' ' GLN . 4.8 mp -115.1 87.25 2.62 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 -179.941 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.39 0 O-C-N 119.896 -1.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 35.6 m -65.05 -59.75 3.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.089 0.471 . . . . 0.0 110.396 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.8 67.97 0.72 Allowed Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 131.87 -57.96 0.71 Allowed Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.718 -0.953 . . . . 0.0 110.718 179.928 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -67.29 -46.16 74.43 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.148 0.499 . . . . 0.0 110.446 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 33.3 ttt180 -66.59 -32.49 73.86 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.4 -179.954 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.5 mmt180 -61.93 -41.31 97.8 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.392 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -64.18 -49.43 72.09 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.478 -179.979 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.6 m-20 -61.26 -41.58 97.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.449 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.18 -48.69 78.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.288 179.929 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.4 m -63.19 -32.32 73.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.373 179.796 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.602 ' HB3' HD22 ' A' ' 13' ' ' LEU . 6.0 m80 -61.59 -48.2 82.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.392 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 -59.36 -31.54 69.3 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.762 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -71.63 -40.9 69.44 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.462 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.446 ' OD1' HD11 ' B' ' 20' ' ' LEU . 1.9 t70 -61.51 -45.89 92.31 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.505 -179.886 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.558 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -58.91 -73.75 0.06 OUTLIER 'Isoleucine or valine' 0 CA--C 1.532 0.25 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.242 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.558 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.83 -29.39 1.34 Allowed 'General case' 0 CA--C 1.533 0.289 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.887 -178.44 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -78.59 -36.95 43.58 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.282 179.809 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.446 HD11 ' OD1' ' B' ' 16' ' ' ASP . 28.3 mt -66.02 -44.1 85.69 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.967 -0.561 . . . . 0.0 110.347 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 32.7 mttm -62.3 -48.97 77.54 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.534 -179.807 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 ttp180 -62.25 -34.62 76.88 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.516 -179.83 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 62.3 tp60 -75.84 -51.46 12.5 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.475 -179.936 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -62.32 -34.59 76.92 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.5 -179.895 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.86 -44.9 68.88 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.498 -179.922 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.584 HD23 ' O ' ' B' ' 26' ' ' LEU . 3.5 tt -68.93 -33.18 73.32 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.508 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.768 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.7 mt -62.06 -53.04 61.14 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.529 -179.96 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -57.19 -44.14 83.33 Favored 'General case' 0 N--CA 1.464 0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.714 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tp-100 -54.92 -31.75 60.48 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.8 179.96 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -84.3 -33.84 23.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.126 179.6 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.768 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.6 t -63.7 -35.25 72.25 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.13 179.824 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.09 -33.1 75.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.426 179.903 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.65 -56.26 5.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.487 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.4 mm? -66.81 92.79 0.23 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.408 179.91 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.854 -1.779 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.119 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.8 m 60.82 85.11 0.12 Allowed 'General case' 0 C--N 1.331 -0.197 0 CA-C-O 120.97 0.415 . . . . 0.0 110.461 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -124.76 104.62 0.8 Allowed Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.876 -0.89 . . . . 0.0 110.876 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.3 31.84 82.11 Favored Glycine 0 CA--C 1.525 0.678 0 N-CA-C 110.826 -0.91 . . . . 0.0 110.826 179.868 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.463 ' HB ' ' HE2' ' B' ' 6' ' ' MET . 22.0 t -85.19 -43.5 16.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.061 0.458 . . . . 0.0 110.19 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 pt20 -61.42 -30.39 70.54 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.564 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.89 -41.76 28.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.987 -0.552 . . . . 0.0 110.491 179.927 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -64.74 -32.67 74.46 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.488 -179.913 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -72.05 -35.34 69.29 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.511 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -65.11 -41.5 94.84 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.466 -179.925 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 ttmm -73.92 -32.78 63.69 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.39 -179.865 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.509 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.4 mt -62.7 -46.17 89.37 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.417 -179.889 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 14.8 mt -61.99 -52.9 54.97 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.448 -179.773 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m -56.95 -30.65 64.24 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.944 -179.537 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -69.76 -57.46 5.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.331 179.909 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -61.27 -32.24 72.06 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.437 179.932 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.41 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 19.9 t70 -61.2 -35.19 76.51 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.578 -179.902 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 13.4 mt -73.61 -29.08 62.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.811 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.482 HD11 ' CG ' ' B' ' 21' ' ' LYS . 7.2 mt -81.77 -45.22 15.92 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.992 -179.675 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.41 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 13.7 ptt180 -59.3 -31.94 69.59 Favored 'General case' 0 C--O 1.233 0.212 0 CA-C-O 121.09 0.471 . . . . 0.0 110.625 -179.582 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.6 tmtp? -76.38 -34.74 58.87 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.417 0.627 . . . . 0.0 109.542 179.222 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.708 ' CD ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -60.3 -54.6 43.83 Favored 'General case' 0 C--N 1.334 -0.106 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.348 179.694 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.687 ' HA ' HD12 ' A' ' 27' ' ' LEU . 5.9 ptp180 -60.11 -27.15 66.79 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.592 179.847 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -59.79 -34.88 73.61 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 121.367 0.603 . . . . 0.0 109.587 178.927 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.1 tt0 -85.84 -35.64 20.51 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.438 -0.801 . . . . 0.0 109.909 179.106 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.708 HD11 ' CD ' ' A' ' 23' ' ' ARG . 61.7 mt -60.91 -40.8 94.52 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.016 179.473 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.0 mmtp -74.12 -32.19 63.08 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.488 -0.778 . . . . 0.0 110.267 179.934 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.9 m-70 -57.95 -27.67 63.61 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.896 179.868 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -93.62 -51.3 5.0 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-O 121.103 0.477 . . . . 0.0 110.48 179.864 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.542 HD23 ' O ' ' A' ' 31' ' ' LEU . 3.5 tt -62.33 -51.96 65.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.675 -179.845 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -59.54 -27.44 66.21 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.084 -179.855 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -58.56 -32.61 69.07 Favored 'General case' 0 N--CA 1.462 0.161 0 CA-C-O 121.08 0.467 . . . . 0.0 110.625 -179.887 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 10.4 mt -108.42 -23.86 11.69 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.364 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.363 0 O-C-N 119.815 -1.803 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.109 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t 60.71 81.72 0.18 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.112 0.482 . . . . 0.0 110.521 . . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.64 -94.91 0.36 Allowed Glycine 0 CA--C 1.526 0.777 0 N-CA-C 110.675 -0.97 . . . . 0.0 110.675 -179.904 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -99.11 30.76 9.21 Favored Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.947 -0.861 . . . . 0.0 110.947 -179.993 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.463 ' HE2' ' HB ' ' A' ' 6' ' ' VAL . 0.6 OUTLIER -72.17 -32.68 67.07 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-O 121.056 0.455 . . . . 0.0 110.362 179.948 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 38.0 ttt180 -62.91 -33.83 76.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.282 179.903 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 42.1 mtp180 -72.37 -40.57 67.18 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.311 179.825 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.9 mttp -65.4 -32.39 74.0 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.46 179.916 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -74.06 -36.56 64.36 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.365 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.72 -49.46 74.98 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.335 179.929 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.4 t -61.68 -32.83 73.04 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.487 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.509 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.3 m-70 -61.43 -38.1 85.91 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.527 179.86 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -71.5 -44.63 64.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.242 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -62.39 -40.62 97.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.4 179.824 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -61.88 -40.81 96.68 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.255 179.674 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.479 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.0 mm -59.05 -70.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.084 179.725 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.479 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.38 -31.39 1.63 Allowed 'General case' 0 CA--C 1.533 0.322 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.728 -178.22 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.6 t0 -71.44 -41.33 69.61 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.296 0.569 . . . . 0.0 109.946 179.576 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.471 HD22 ' NE ' ' A' ' 24' ' ' ARG . 52.5 mt -70.64 -70.2 0.32 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.478 -0.783 . . . . 0.0 110.103 179.506 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.482 ' CG ' HD11 ' A' ' 20' ' ' LEU . 19.5 mttt -43.52 -29.78 0.5 Allowed 'General case' 0 N--CA 1.473 0.69 0 CA-C-N 115.778 -0.646 . . . . 0.0 112.281 -179.746 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 64.6 ttp85 -86.25 -35.29 20.07 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.983 0.421 . . . . 0.0 110.783 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 72.4 tp60 -71.2 -35.2 71.47 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.834 -179.712 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.425 ' OD1' HD12 ' A' ' 27' ' ' LEU . 20.1 m-20 -78.89 -32.68 45.94 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 121.109 0.481 . . . . 0.0 110.285 179.883 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.06 -32.88 73.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 179.862 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 mt -82.76 -35.05 26.91 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.337 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 82.7 mt -71.41 -52.99 15.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.353 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -57.61 -44.24 85.33 Favored 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 115.894 -0.593 . . . . 0.0 110.699 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 30.0 tt0 -56.84 -32.8 66.13 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.664 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 30' ' ' GLN . . . . . 0.591 ' OE1' HD13 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -84.88 -34.72 22.53 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.014 179.698 . . . . . . . . 3 3 . 1 . 023 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -70.52 -32.9 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.14 179.68 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.3 mmt85 -63.34 -40.44 97.31 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.385 179.889 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.42 -34.48 76.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.408 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.591 HD13 ' OE1' ' B' ' 30' ' ' GLN . 7.3 mp -100.77 23.81 10.01 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.455 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.379 0 O-C-N 119.895 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.131 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 71.3 m -120.09 168.55 11.08 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.056 0.455 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.45 83.57 0.36 Allowed Glycine 0 CA--C 1.525 0.677 0 N-CA-C 110.797 -0.921 . . . . 0.0 110.797 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 124.54 -35.53 3.16 Favored Glycine 0 CA--C 1.525 0.663 0 N-CA-C 110.915 -0.874 . . . . 0.0 110.915 -179.924 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.438 HG11 ' HG2' ' B' ' 6' ' ' MET . 21.8 t -72.51 -36.44 54.17 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-O 121.053 0.454 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -68.4 -32.83 73.17 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.444 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.54 -42.1 68.33 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.513 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -75.83 -35.0 60.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.428 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -63.6 -53.23 54.85 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.369 -179.951 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.549 ' HA ' HD12 ' A' ' 14' ' ' ILE . 14.0 tt0 -61.48 -32.09 72.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.524 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.3 tttp -71.62 -43.09 66.8 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.494 -179.859 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' B' ' 13' ' ' HIS . 11.0 mt -61.27 -32.69 72.52 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.527 -179.847 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.549 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -75.36 -56.59 8.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.337 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.6 m -59.97 -35.32 74.74 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.694 -179.734 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -64.97 -40.03 94.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.346 179.885 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -62.43 -47.73 82.81 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.406 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -60.95 -33.12 72.69 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.388 179.908 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 9.7 tp -60.51 -33.84 73.22 Favored 'General case' 0 C--N 1.332 -0.176 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.276 179.771 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.472 HD23 HD22 ' B' ' 24' ' ' ASN . 6.2 mt -78.06 -27.11 48.59 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.597 179.634 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -60.15 -53.84 53.01 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 121.166 0.508 . . . . 0.0 110.51 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tptp -70.32 -34.34 72.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.3 ttt85 -63.29 -44.93 93.63 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.53 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.4 ttp85 -62.15 -33.28 74.19 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.436 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -66.54 -43.47 85.04 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -66.12 -33.32 75.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.426 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 27' ' ' LEU . 37.3 mt -62.5 -36.39 82.39 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.409 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.48 -32.83 70.52 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.43 -179.92 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 -63.2 -47.46 82.47 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.425 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -62.36 -42.39 99.36 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.44 -179.95 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.3 mt -62.25 -33.18 74.11 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.464 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -77.72 -44.16 28.74 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.439 179.918 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 82.4 mt-30 -71.69 -66.25 0.66 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.392 -179.901 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 72.2 mt -66.47 -49.71 65.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.323 0 O-C-N 119.937 -1.727 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 52.5 m -116.17 -59.04 2.03 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 121.06 0.457 . . . . 0.0 110.497 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.38 -116.97 4.95 Favored Glycine 0 CA--C 1.524 0.63 0 N-CA-C 110.773 -0.931 . . . . 0.0 110.773 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -79.67 96.89 1.56 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.799 -0.92 . . . . 0.0 110.799 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.438 ' HG2' HG11 ' A' ' 6' ' ' VAL . 10.7 mtm -71.27 -65.22 0.78 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.013 0.435 . . . . 0.0 110.371 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -72.73 -32.44 65.7 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.452 -179.959 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 48.5 ttp85 -61.64 -59.15 5.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.49 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.8 ttpt -64.87 -33.35 75.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.546 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.8 m-20 -69.83 -33.69 72.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.391 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -63.01 -52.73 61.8 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.394 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.5 t -61.7 -33.09 73.4 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.582 179.928 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.44 ' HB3' HD22 ' A' ' 13' ' ' LEU . 7.1 m80 -62.45 -43.1 99.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.504 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -67.7 -32.69 73.51 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.657 -0.701 . . . . 0.0 110.472 -179.932 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 tt0 -61.65 -54.35 44.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.424 -179.893 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -61.92 -39.53 92.36 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.086 179.785 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.4 mm -62.03 -73.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.719 . . . . 0.0 109.949 179.673 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.52 -29.85 1.28 Allowed 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.167 -0.924 . . . . 0.0 111.767 -178.244 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -74.15 -39.14 63.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.287 179.818 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.2 mt -67.19 -44.98 78.26 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.46 179.907 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 26.1 mttp -61.52 -34.42 75.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.577 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 33.3 ttt85 -62.87 -42.91 99.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.438 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 13.5 mm100 -69.35 -45.89 68.33 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.475 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.472 HD22 HD23 ' A' ' 20' ' ' LEU . 36.6 m-20 -67.85 -32.3 72.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.521 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -42.84 99.35 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.46 -179.81 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 16.5 tp -70.22 -41.69 73.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.412 -179.933 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.801 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.1 mt -65.63 -54.24 30.43 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.429 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -58.56 -44.48 89.74 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.672 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.6 mm-40 -54.19 -32.13 54.82 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.88 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -85.03 -33.52 22.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.041 179.494 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.801 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.3 t -71.06 -33.29 50.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.189 179.819 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -42.71 99.33 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.518 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.84 -59.22 5.16 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.467 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.417 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.4 mm? -62.76 88.51 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.341 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.377 0 O-C-N 119.86 -1.775 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 97.8 m -131.86 32.76 4.04 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-O 121.136 0.493 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 115.89 112.08 2.78 Favored Glycine 0 CA--C 1.523 0.563 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 91.54 -55.07 3.11 Favored Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.715 -0.954 . . . . 0.0 110.715 179.94 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -77.5 -33.18 19.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-O 121.089 0.471 . . . . 0.0 110.329 -179.941 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.3 tm0? -62.69 -37.1 85.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.53 -37.18 57.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.425 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 25.8 tt0 -67.07 -34.23 77.21 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.42 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -74.58 -44.56 50.22 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.8 tt0 -61.41 -32.49 72.44 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.46 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -72.0 -36.41 69.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.477 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.5 mt -67.81 -45.37 74.94 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.476 -179.869 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.5 mt -65.15 -52.56 51.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.292 -179.897 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.8 p -59.17 -31.33 68.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.79 -179.567 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -80.43 -34.63 35.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.415 179.933 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -76.61 -37.65 56.06 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.374 -179.919 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -67.78 -42.64 81.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.451 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 tp -62.63 -32.95 74.08 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.439 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.1 mt -68.56 -34.26 75.53 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.458 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 43.1 mtm180 -62.92 -48.41 79.05 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.441 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -63.83 -37.0 85.77 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 24.3 tpt180 -68.35 -35.91 78.45 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.421 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 15.9 ttp85 -62.23 -33.95 75.55 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.47 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -74.23 -49.79 21.81 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.462 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -65.52 -36.57 84.22 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.456 -179.91 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.493 ' HB3' HD22 ' B' ' 27' ' ' LEU . 14.1 mt -62.6 -39.86 95.1 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.492 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -69.88 -33.03 71.68 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.389 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 32.2 m-70 -62.29 -42.93 99.78 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.556 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 19.1 mttp -62.83 -53.21 57.74 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.415 ' HA ' HD22 ' A' ' 31' ' ' LEU . 0.2 OUTLIER -62.05 -36.62 82.16 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.423 179.957 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -67.0 -51.93 48.94 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.455 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 -62.7 -65.34 0.7 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.476 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.4 mp -72.99 166.73 22.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.454 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.317 0 O-C-N 119.783 -1.823 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.122 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 61.5 m -86.22 110.27 19.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -86.65 153.6 26.18 Favored Glycine 0 CA--C 1.524 0.597 0 N-CA-C 110.841 -0.903 . . . . 0.0 110.841 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 113.33 -83.56 0.33 Allowed Glycine 0 CA--C 1.525 0.698 0 N-CA-C 110.823 -0.911 . . . . 0.0 110.823 -179.935 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 9.1 mtt 60.95 172.28 0.1 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.082 0.467 . . . . 0.0 110.502 179.977 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.1 ptp180 -66.25 -27.4 67.92 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.809 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 84.4 mtt180 -59.98 -52.27 66.12 Favored 'General case' 0 N--CA 1.462 0.147 0 CA-C-O 121.09 0.471 . . . . 0.0 110.599 -179.827 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -62.66 -36.75 83.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 -69.36 -34.13 74.12 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.444 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -63.56 -33.42 75.56 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.541 179.912 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.4 m -73.05 -33.02 65.44 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.348 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 38.1 m80 -72.36 -33.27 67.15 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.41 -179.968 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -66.57 -44.37 82.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.55 -179.929 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -62.17 -52.66 62.93 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.384 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.84 -40.02 93.85 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.325 179.801 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.495 HG22 ' N ' ' B' ' 18' ' ' ASP . 14.5 mt -61.53 -71.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.71 -0.677 . . . . 0.0 109.99 179.763 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.495 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -44.64 -30.51 0.93 Allowed 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.136 -0.938 . . . . 0.0 111.751 -178.299 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -73.59 -42.74 61.17 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.982 179.581 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -68.98 -42.94 75.88 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.187 179.688 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.474 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 14.2 tptt -62.2 -34.19 75.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.447 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.9 tpt180 -61.92 -56.19 21.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.463 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.574 ' O ' HD12 ' B' ' 27' ' ' LEU . 3.2 tt0 -63.0 -48.51 78.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.432 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.81 -33.29 73.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.566 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.474 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.12 -32.56 72.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.601 -179.936 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.464 HD13 ' O ' ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.12 -33.47 38.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.313 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.3 mp -70.75 -52.58 19.88 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.608 -179.875 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -59.5 -41.29 89.53 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.334 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -57.53 -31.65 66.29 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.442 -0.799 . . . . 0.0 110.721 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -90.1 -38.04 13.82 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.229 179.831 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.2 t -66.46 -38.11 81.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.183 179.882 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.6 mtp180 -65.87 -33.2 75.29 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.453 -179.918 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.66 -36.37 73.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.39 179.915 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 29.5 mt -85.63 121.86 28.92 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.378 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.989 -1.695 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.121 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.0 m 60.13 81.33 0.18 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.125 0.488 . . . . 0.0 110.552 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -118.46 -71.14 0.38 Allowed Glycine 0 CA--C 1.526 0.729 0 N-CA-C 110.709 -0.956 . . . . 0.0 110.709 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.09 -31.66 77.54 Favored Glycine 0 CA--C 1.525 0.677 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.6 -31.3 50.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-O 120.973 0.416 . . . . 0.0 110.449 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -60.48 -38.36 84.01 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.57 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.96 -43.96 64.36 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.729 -0.668 . . . . 0.0 110.468 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -66.87 -39.73 87.62 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -65.64 -34.38 78.07 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.467 179.984 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 36.3 tt0 -64.21 -33.23 75.32 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.479 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mmtm -78.74 -37.03 42.3 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.541 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 21.5 mt -62.99 -52.37 63.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.426 HG12 ' CE1' ' B' ' 13' ' ' HIS . 75.9 mt -62.66 -47.12 94.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.438 -179.905 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 74.2 m -57.96 -54.65 44.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.909 -179.45 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.9 mt-10 -62.4 -40.5 96.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.303 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -65.91 -31.71 72.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.481 179.93 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -61.77 -43.11 99.49 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.442 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 7.5 mp -62.01 -54.35 42.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.324 179.89 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -61.74 -31.84 72.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.34 179.865 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -61.58 -43.85 98.1 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.339 179.866 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.0 ttpt -62.07 -32.72 73.28 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.323 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.3 mmm-85 -68.91 -37.91 79.23 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.362 179.888 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.402 ' NE ' HD23 ' B' ' 20' ' ' LEU . 28.4 ttp180 -80.12 -32.32 39.07 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.504 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -60.81 -43.97 97.48 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.562 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.58 -36.66 70.95 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 31.6 mt -69.56 -42.78 74.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.98 -35.81 79.61 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 20.1 m170 -62.8 -42.04 99.54 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.438 -179.975 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.3 mptt -62.64 -50.25 71.95 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.514 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 tp -67.42 -43.5 81.07 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.554 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 31.8 mt-10 -62.35 -54.54 38.96 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.416 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.4 tp-100 -62.08 -48.71 78.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.472 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 17.0 mt -125.04 124.88 42.89 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.437 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.331 0 O-C-N 119.933 -1.729 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.156 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 18.6 p -134.1 133.58 41.27 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.075 0.465 . . . . 0.0 110.364 . . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -99.64 120.84 7.01 Favored Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.843 -0.903 . . . . 0.0 110.843 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.47 89.34 0.03 OUTLIER Glycine 0 CA--C 1.524 0.598 0 N-CA-C 110.786 -0.926 . . . . 0.0 110.786 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 27.8 ttm -66.15 -66.61 0.53 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 121.005 0.431 . . . . 0.0 110.77 -179.851 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.24 -37.08 14.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.833 -179.564 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.49 -41.09 93.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.054 -179.404 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.7 tptm -81.35 -37.67 27.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.007 0.432 . . . . 0.0 110.752 -179.779 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -70.65 -34.03 71.61 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.535 -179.83 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -68.59 -49.65 57.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.472 179.927 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 6.0 t -61.11 -33.35 73.24 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.499 -179.947 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 13.1 m-70 -61.45 -42.42 98.73 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.693 -179.89 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -65.06 -58.14 6.84 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.86 -179.538 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 pt20 -58.23 -40.09 80.81 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.058 -179.51 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 16' ' ' ASP . . . . . 0.598 ' OD2' HD11 ' B' ' 20' ' ' LEU . 21.8 t70 -58.15 -42.17 85.34 Favored 'General case' 0 N--CA 1.463 0.216 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.636 -179.762 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.545 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -60.92 -76.42 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.324 179.859 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.545 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -46.2 -29.42 1.57 Allowed 'General case' 0 CA--C 1.532 0.284 0 CA-C-N 115.284 -0.871 . . . . 0.0 111.842 -178.224 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -75.68 -37.02 59.9 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.28 179.938 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.598 HD11 ' OD2' ' B' ' 16' ' ' ASP . 14.0 mt -61.74 -41.28 97.46 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.47 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -66.82 -50.74 61.63 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.59 -179.911 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.0 mmm180 -62.4 -41.09 98.41 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.573 -179.904 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -68.63 -51.2 44.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.528 -179.914 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -62.7 -39.35 93.74 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.435 -179.845 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -50.5 73.45 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.702 -179.93 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.439 HD23 ' O ' ' B' ' 26' ' ' LEU . 0.9 OUTLIER -74.86 -29.7 61.11 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.679 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.5 mt -60.06 -57.07 14.4 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.654 -179.823 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -59.8 -40.92 89.98 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-O 121.298 0.57 . . . . 0.0 110.159 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.0 mt-30 -57.71 -32.24 67.19 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.393 -0.821 . . . . 0.0 110.619 180.0 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 30' ' ' GLN . . . . . 0.428 ' HG3' HD23 ' B' ' 34' ' ' LEU . 3.6 tp-100 -88.61 -39.69 13.89 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.111 179.631 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.6 t -64.73 -33.13 61.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.162 179.887 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.62 -43.34 23.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.327 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.99 -52.01 65.74 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.476 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.1 mm? -62.62 89.32 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.369 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.807 -1.808 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.095 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 t -109.2 32.9 4.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.106 0.479 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.0 -101.03 0.5 Allowed Glycine 0 CA--C 1.524 0.653 0 N-CA-C 110.751 -0.94 . . . . 0.0 110.751 -179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -173.9 54.5 0.15 Allowed Glycine 0 CA--C 1.524 0.619 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -69.17 -39.74 79.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-O 121.071 0.462 . . . . 0.0 110.301 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 -65.49 -36.18 83.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.444 -179.968 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.87 -40.94 65.22 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.479 179.893 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -70.51 -33.16 70.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -62.31 -53.61 52.61 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.371 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 12.2 pt20 -61.42 -30.76 70.77 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.479 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -72.94 -43.86 61.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.068 -0.514 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.425 HD22 ' HB3' ' B' ' 13' ' ' HIS . 23.9 mt -60.65 -36.8 79.58 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.537 -179.856 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 29.0 mt -72.04 -56.09 11.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.362 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.7 m -60.34 -40.44 90.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.784 -179.719 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -61.53 -32.22 72.27 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.521 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.64 -42.24 67.84 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.412 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -62.83 -39.5 94.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.414 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.8 tp -62.67 -35.83 80.92 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.407 -179.831 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.492 HD11 ' HE2' ' B' ' 21' ' ' LYS . 2.7 mt -71.24 -34.88 71.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.548 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 48.1 mtm180 -61.54 -45.0 96.02 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -69.78 -33.15 72.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.357 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 ttt85 -72.46 -37.86 68.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 52.2 ttt-85 -61.79 -34.96 76.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.389 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -74.4 -46.09 42.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.423 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -63.56 -38.55 91.57 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.455 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.3 mt -62.29 -39.82 94.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.377 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 48.3 tttt -70.16 -41.4 73.87 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.379 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 m-70 -62.69 -33.88 75.99 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.439 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -72.52 -48.42 40.5 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.408 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.38 98.4 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -62.46 -38.63 90.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 -99.99 32.24 3.0 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.52 179.964 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 65.2 mt 60.77 158.58 0.04 OUTLIER 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.596 179.973 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.367 0 O-C-N 119.896 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 61.4 m -79.08 93.28 5.13 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.105 0.479 . . . . 0.0 110.391 . . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -114.76 155.22 16.48 Favored Glycine 0 CA--C 1.525 0.693 0 N-CA-C 110.808 -0.917 . . . . 0.0 110.808 179.945 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 101.11 -49.51 1.06 Allowed Glycine 0 CA--C 1.523 0.585 0 N-CA-C 110.84 -0.904 . . . . 0.0 110.84 -179.966 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 14.7 ptp 44.18 -173.32 0.01 OUTLIER 'General case' 0 N--CA 1.475 0.786 0 CA-C-O 121.231 0.539 . . . . 0.0 111.965 179.877 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 8.1 ptm180 -69.15 -26.83 65.07 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.337 -179.037 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 18.9 mtt180 -57.17 -67.1 0.35 Allowed 'General case' 0 N--CA 1.464 0.262 0 CA-C-O 120.993 0.425 . . . . 0.0 111.003 -179.616 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.91 -41.6 98.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.66 -179.87 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 41.8 m-20 -61.87 -33.66 74.61 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.672 -179.886 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -62.09 -53.45 55.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.495 -179.91 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 61.3 p -61.65 -31.72 71.85 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.522 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.473 ' O ' HD13 ' B' ' 17' ' ' ILE . 12.4 m-70 -61.81 -49.27 77.01 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.546 -179.922 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.4 tt0 -58.85 -32.97 69.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.788 -179.732 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -61.69 -52.81 62.77 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.546 -179.921 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.08 -42.88 99.66 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.494 -179.873 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.3 mp -61.91 -68.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.159 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 5.4 m-20 -45.6 -43.07 11.93 Favored 'General case' 0 CA--C 1.533 0.296 0 CA-C-N 115.506 -0.77 . . . . 0.0 111.875 -178.414 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 19' ' ' ASP . . . . . 0.403 ' HA ' ' HG2' ' B' ' 22' ' ' ARG . 5.8 t70 -61.82 -32.54 72.86 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.405 179.89 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -79.39 -35.14 41.16 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.114 179.771 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.492 ' HE2' HD11 ' A' ' 20' ' ' LEU . 40.3 mmtt -73.51 -46.33 48.5 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.734 -0.666 . . . . 0.0 110.402 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 22' ' ' ARG . . . . . 0.44 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.1 OUTLIER -62.5 -33.49 74.98 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.376 -179.956 . . . . . . . . 3 3 . 1 . 027 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.8 mm-40 -76.13 -53.59 8.08 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.336 179.784 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -63.03 -32.58 73.98 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.446 179.823 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.94 -48.81 78.72 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.463 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.44 HD13 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -61.42 -39.84 92.25 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.416 -179.945 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.804 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.7 mt -68.11 -53.21 27.02 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.457 179.962 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -58.26 -44.65 88.46 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.665 -179.958 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 tp60 -54.89 -31.6 60.05 Favored 'General case' 0 N--CA 1.465 0.307 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.865 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.41 -34.13 23.58 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.055 179.598 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.804 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -64.5 -33.06 60.45 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.205 179.763 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 31.4 mmm-85 -69.01 -40.97 78.36 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.511 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -41.19 98.14 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -78.98 122.1 25.74 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.337 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.34 0 O-C-N 119.839 -1.788 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' A' A ' 2' ' ' ACE . . . . . 0.449 ' H2 ' ' OE1' ' A' ' 7' ' ' GLN . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t -148.94 -47.67 0.15 Allowed 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.069 0.461 . . . . 0.0 110.451 . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 170.37 -108.38 0.29 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.768 -0.933 . . . . 0.0 110.768 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.3 -32.5 83.92 Favored Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.848 -0.901 . . . . 0.0 110.848 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.419 HG23 HD21 ' B' ' 10' ' ' ASN . 11.6 p -62.15 -32.28 54.11 Favored 'Isoleucine or valine' 0 CA--C 1.531 0.242 0 CA-C-O 121.034 0.445 . . . . 0.0 110.362 179.944 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 7' ' ' GLN . . . . . 0.449 ' OE1' ' H2 ' ' A' ' 2' ' ' ACE . 5.8 tp60 -61.54 -32.98 73.06 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.474 -179.952 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.45 -45.29 31.96 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -67.57 -39.53 84.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.406 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -62.18 -40.12 94.96 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.457 179.917 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.433 ' HA ' HD12 ' A' ' 14' ' ' ILE . 45.2 tt0 -62.14 -32.62 73.24 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.461 -179.937 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 tmtt? -76.57 -34.99 58.45 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.374 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 40.5 mt -65.25 -40.09 93.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.45 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.433 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -65.96 -54.68 24.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.355 179.905 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 p -59.82 -31.63 69.89 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.672 -179.727 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -62.96 -57.41 10.85 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.384 -179.962 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -61.28 -31.13 70.95 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.576 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.5 t0 -62.22 -42.24 99.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.37 179.916 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tt -63.36 -36.74 84.71 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.351 179.891 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.493 HD21 ' HG2' ' B' ' 21' ' ' LYS . 4.6 mt -64.56 -35.59 81.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.324 179.861 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.8 mtm180 -62.84 -38.51 91.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.393 179.913 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -42.77 99.64 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.456 179.908 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -68.6 -32.75 72.87 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.373 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 30.0 ttt180 -61.34 -59.72 4.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.489 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.401 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.0 mt-10 -62.82 -40.17 96.58 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.468 -179.922 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 -62.58 -37.64 86.99 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.467 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 8.8 mt -62.36 -46.54 88.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.417 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 25.9 ttpt -66.95 -34.3 77.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.461 179.906 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.401 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 24.2 m-70 -70.82 -33.83 71.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.334 -179.923 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -61.94 -50.3 72.71 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.416 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.473 HD11 HG22 ' B' ' 31' ' ' VAL . 7.0 mt -68.42 -32.7 72.94 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -63.17 -61.83 2.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.482 -179.949 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.43 ' C ' HD12 ' A' ' 34' ' ' LEU . 5.5 pt20 -60.55 -35.46 76.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.582 -179.923 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.43 HD12 ' C ' ' A' ' 33' ' ' GLN . 2.2 mp -142.53 108.85 5.27 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.459 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.324 0 O-C-N 119.928 -1.733 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.086 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 86.6 m -148.29 129.87 14.96 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.037 0.446 . . . . 0.0 110.361 . . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -159.34 50.84 0.39 Allowed Glycine 0 CA--C 1.526 0.74 0 N-CA-C 110.734 -0.946 . . . . 0.0 110.734 179.933 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 174.19 41.59 0.05 OUTLIER Glycine 0 CA--C 1.525 0.69 0 N-CA-C 110.667 -0.973 . . . . 0.0 110.667 179.872 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 16.1 mtp -74.36 -47.4 34.5 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.1 0.476 . . . . 0.0 110.5 179.911 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.5 ttt-85 -68.83 -31.8 71.04 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.481 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 18.1 mtp85 -61.86 -52.16 65.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.496 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 11.3 mptt -62.09 -35.5 78.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.466 -179.978 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 10' ' ' ASN . . . . . 0.419 HD21 HG23 ' A' ' 6' ' ' VAL . 76.4 m-20 -75.11 -32.73 61.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.419 -179.91 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -62.31 -37.07 84.16 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.383 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 43.5 p -73.84 -33.01 63.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.414 179.912 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m-70 -62.9 -50.16 71.96 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -62.01 -31.94 72.37 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.617 -179.85 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -51.42 63.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 22.5 t70 -60.92 -40.09 91.86 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.338 179.745 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.9 mt -62.36 -74.75 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.043 179.697 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.76 -29.8 1.42 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.126 -0.943 . . . . 0.0 111.878 -178.365 . . . . . . . . 3 3 . 1 . 028 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -73.42 -38.62 65.49 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.196 179.825 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 27.4 mt -65.42 -40.67 93.65 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.488 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.493 ' HG2' HD21 ' A' ' 20' ' ' LEU . 36.6 mtmt -62.69 -34.15 76.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.519 179.94 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 22' ' ' ARG . . . . . 0.462 ' O ' HD12 ' B' ' 26' ' ' LEU . 11.5 mmt180 -62.74 -51.1 68.47 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.423 -179.921 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.452 ' OE1' HD13 ' B' ' 27' ' ' LEU . 1.4 tm0? -62.36 -50.02 73.25 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.545 -179.943 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 77.2 m-20 -64.76 -31.4 72.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.811 -0.632 . . . . 0.0 110.658 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.88 -39.29 88.68 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.566 -179.878 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.462 HD12 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -71.59 -48.57 47.36 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.437 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.9 mp -62.93 -47.18 84.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.327 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -58.39 -43.99 88.77 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.59 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.2 mt-30 -55.17 -39.58 69.7 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.672 -179.925 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -76.61 -33.83 58.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.071 179.643 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.3 t -71.63 -32.92 47.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.665 -0.698 . . . . 0.0 110.201 179.858 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.54 -42.64 78.14 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.504 179.954 . . . . . . . . 2 2 . 1 . 028 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.67 -52.0 65.02 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.503 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt -62.37 92.24 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.479 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.336 0 O-C-N 119.888 -1.757 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.098 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.7 p -130.22 152.12 50.0 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.11 0.481 . . . . 0.0 110.359 . . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.64 -68.21 0.01 OUTLIER Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -112.02 42.45 1.96 Allowed Glycine 0 CA--C 1.525 0.689 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.5 -33.47 59.64 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.258 0 CA-C-O 121.038 0.447 . . . . 0.0 110.203 -179.965 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -63.77 -37.15 86.29 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.411 -179.948 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.71 -41.51 79.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.435 179.927 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -72.33 -40.23 67.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 26.1 tt0 -62.81 -45.38 92.88 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.423 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.431 ' HA ' HD12 ' A' ' 14' ' ' ILE . 44.9 mt-30 -61.9 -41.02 97.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.457 -179.978 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -69.17 -34.82 75.55 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.526 HD23 ' OE2' ' A' ' 16' ' ' GLU . 12.5 mt -61.69 -32.44 72.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.541 -179.953 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.431 HD12 ' HA ' ' A' ' 11' ' ' GLN . 45.6 mt -72.4 -46.65 55.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.414 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 m -58.29 -48.16 81.35 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.927 -0.579 . . . . 0.0 111.045 -179.196 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.526 ' OE2' HD23 ' A' ' 13' ' ' LEU . 11.1 pt-20 -60.65 -32.57 71.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.826 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -67.32 -34.89 78.29 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.332 179.953 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.8 t70 -71.03 -39.58 72.24 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.36 179.914 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.16 -38.79 90.39 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.336 179.925 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.43 ' HA ' HD23 ' A' ' 20' ' ' LEU . 12.8 mt -73.37 -31.6 64.03 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.353 179.901 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtp85 -60.39 -55.34 34.7 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.487 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -62.2 -31.35 71.86 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.457 179.924 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -50.28 66.85 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.351 179.891 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 64.1 ttt180 -62.08 -38.34 88.47 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.0 mt-10 -60.99 -35.86 77.93 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.943 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tm0? -64.36 -43.05 95.76 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.361 -179.93 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 89.8 mt -62.16 -37.51 85.5 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.376 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.5 -33.04 73.11 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.412 179.975 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.7 m-70 -70.77 -39.04 73.46 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.288 179.874 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -59.19 -28.3 66.5 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.836 179.873 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.652 HD11 HG22 ' B' ' 31' ' ' VAL . 7.4 mt -100.26 -29.1 12.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.832 179.971 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -98.66 31.33 2.94 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.979 -179.632 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.22 32.99 2.78 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.096 0.474 . . . . 0.0 110.411 179.757 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.5 mp 61.35 -81.28 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.578 -179.957 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.685 -1.884 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.119 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 76.0 m -67.28 141.66 57.14 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.074 0.464 . . . . 0.0 110.443 . . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.13 -151.83 1.34 Allowed Glycine 0 CA--C 1.525 0.681 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 -179.89 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -69.58 72.95 0.47 Allowed Glycine 0 CA--C 1.526 0.772 0 N-CA-C 110.718 -0.953 . . . . 0.0 110.718 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 8.0 ptt? -68.29 -30.07 68.99 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.919 0.39 . . . . 0.0 110.702 -179.958 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 10.5 tpt85 -82.43 -38.07 24.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.477 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -64.63 -36.14 83.29 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.544 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 4.6 tptt -78.47 -47.29 17.75 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.532 -179.939 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.9 m-80 -62.57 -39.7 94.51 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.503 -179.982 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -62.02 -44.68 96.21 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.21 -32.71 74.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.728 -0.669 . . . . 0.0 110.367 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.451 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.7 m80 -68.47 -52.57 30.95 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.432 -179.958 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -59.3 -30.84 68.62 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.793 179.976 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -67.11 -47.31 71.52 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.462 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -60.68 -47.46 86.14 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.642 -179.87 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.527 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -59.61 -72.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.395 -179.904 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.527 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.5 m-20 -45.36 -29.72 1.13 Allowed 'General case' 0 CA--C 1.534 0.33 0 CA-C-N 115.473 -0.785 . . . . 0.0 111.88 -178.126 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -74.91 -39.86 61.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.053 179.68 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -69.09 -37.71 78.59 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.157 179.747 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 tptm -62.95 -44.28 96.49 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.48 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.5 mtt180 -62.4 -35.52 79.48 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.456 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -78.33 -41.37 33.8 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -65.39 -33.23 75.47 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.56 179.946 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.4 -39.63 24.67 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.446 179.977 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.0 tp -71.91 -36.15 69.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 36.8 mt -65.87 -57.44 7.89 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.432 179.978 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -58.12 -44.53 87.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.71 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -55.52 -32.04 62.58 Favored 'General case' 0 N--CA 1.465 0.309 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.755 -179.949 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -86.24 -39.06 16.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.149 179.669 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -61.89 -32.68 54.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.198 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.292 179.81 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 tpt85 -73.54 -30.91 63.37 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.717 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.01 31.15 3.11 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.795 -179.916 . . . . . . . . 1 1 . 1 . 029 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -155.75 -178.5 7.34 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.213 179.839 . . . . . . . . 2 2 . 1 . 029 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.366 0 O-C-N 119.858 -1.776 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.8 m -90.29 116.09 27.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.065 0.46 . . . . 0.0 110.462 . . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.9 -72.57 0.02 OUTLIER Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.98 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -102.18 32.87 7.03 Favored Glycine 0 CA--C 1.524 0.628 0 N-CA-C 110.68 -0.968 . . . . 0.0 110.68 179.864 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.61 -32.44 53.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-O 121.016 0.436 . . . . 0.0 110.43 -179.978 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.1 tt0 -61.72 -40.5 95.27 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.22 -36.46 24.6 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.462 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.1 tt0 -68.42 -51.28 45.53 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.48 -179.993 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.457 ' HG2' HD11 ' A' ' 14' ' ' ILE . 15.9 tt0 -62.11 -32.27 72.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.427 -179.981 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -61.3 -38.52 87.13 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.512 179.927 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.9 mttm -83.33 -32.9 26.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.407 179.938 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.573 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.9 mt -65.84 -47.25 75.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.453 179.998 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.457 HD11 ' HG2' ' A' ' 10' ' ' GLU . 33.8 mt -65.27 -48.91 81.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.9 m -59.52 -41.53 90.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.702 -179.622 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.454 ' HA ' HD12 ' A' ' 19' ' ' LEU . 25.6 tt0 -74.24 -41.03 61.97 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.298 179.946 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -66.59 -37.83 85.73 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -62.56 -37.07 84.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.454 HD12 ' HA ' ' A' ' 16' ' ' GLU . 34.4 mt -61.84 -51.73 67.03 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.323 179.935 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.465 HD22 ' CA ' ' B' ' 21' ' ' LYS . 4.4 mt -68.04 -33.0 73.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.329 179.852 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.49 ' HG3' HD13 ' B' ' 20' ' ' LEU . 44.1 mtp85 -62.21 -42.32 99.19 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.355 179.898 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.1 ttmt -62.22 -46.19 90.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.515 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.409 ' HD3' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -64.31 -39.85 94.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.352 179.916 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.586 ' HG3' HD23 ' B' ' 20' ' ' LEU . 1.0 OUTLIER -64.11 -32.84 74.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.351 -179.949 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -65.02 -39.65 93.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.409 179.982 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -66.46 -47.25 73.72 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.394 -179.949 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.409 HD12 ' HD3' ' A' ' 23' ' ' ARG . 3.7 mt -61.94 -33.38 74.18 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.468 -179.958 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.6 ttpt -81.67 -31.23 32.35 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.526 179.993 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.6 m-70 -60.54 -33.42 72.65 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.623 -179.986 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.9 tptm -84.85 -47.28 10.51 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.392 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 tt -62.47 -43.0 99.87 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.325 -179.994 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -64.18 -42.84 96.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' A' A ' 33' ' ' GLN . . . . . 0.641 ' C ' HD22 ' A' ' 34' ' ' LEU . 8.3 tt0 -63.52 -54.48 35.59 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.388 179.906 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.641 HD22 ' C ' ' A' ' 33' ' ' GLN . 4.4 mm? -124.67 -74.34 0.62 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.35 179.958 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.357 0 O-C-N 119.873 -1.767 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.151 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 59.5 m -94.32 -66.5 0.91 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.127 0.489 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.77 -122.14 5.63 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.914 -0.874 . . . . 0.0 110.914 179.934 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.91 -29.64 68.18 Favored Glycine 0 CA--C 1.525 0.692 0 N-CA-C 111.081 -0.808 . . . . 0.0 111.081 -179.882 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 10.4 mmt -59.91 -51.0 71.58 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.007 0.432 . . . . 0.0 110.603 -179.861 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 37.8 ttt-85 -73.31 -33.32 65.11 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.367 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.9 ttt180 -66.93 -36.94 83.38 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.432 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.4 tttp -68.2 -35.3 77.78 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.362 -179.941 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -64.59 -46.36 83.04 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.367 -179.906 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.42 -39.62 93.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.403 179.886 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.0 p -75.95 -28.69 58.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.617 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.573 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.9 m-70 -59.58 -41.45 90.25 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.166 0.508 . . . . 0.0 110.654 -179.986 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -74.47 -48.29 28.28 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.534 -179.821 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.3 tp-100 -61.96 -45.26 94.43 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.541 -179.832 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -61.61 -44.37 97.12 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.445 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 23.0 mt -58.69 -74.07 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.332 -0.193 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.398 179.854 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.73 -29.45 1.29 Allowed 'General case' 0 CA--C 1.534 0.348 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.761 -178.253 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -74.94 -38.75 61.66 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.207 179.804 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.586 HD23 ' HG3' ' A' ' 24' ' ' ARG . 13.4 mt -68.1 -52.81 30.72 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.362 179.929 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.465 ' CA ' HD22 ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.23 -32.4 71.09 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.711 -179.813 . . . . . . . . 3 3 . 1 . 030 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 6.9 tpt180 -73.7 -46.43 46.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.015 -0.538 . . . . 0.0 110.423 -179.998 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 -66.1 -32.97 74.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.384 179.933 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 53.4 m-20 -68.35 -32.69 72.97 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.579 179.913 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.11 -42.82 68.77 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.587 -179.968 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.429 HD12 ' HA ' ' B' ' 26' ' ' LEU . 13.9 tp -78.02 -43.69 28.71 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.596 -179.972 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.847 ' O ' HG23 ' B' ' 31' ' ' VAL . 73.8 mt -61.97 -54.29 43.76 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.51 -179.808 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -56.65 -44.2 81.08 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.873 -179.831 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -56.53 -30.82 63.51 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.842 -179.916 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -91.09 -35.16 14.76 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.379 179.819 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.847 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.2 t -69.87 -35.2 63.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.231 179.868 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -63.79 -33.09 74.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 030 nuclear build full ' B' B ' 33' ' ' ALA . . . . . 0.406 ' C ' HD22 ' B' ' 34' ' ' LEU . . . -77.82 -35.32 51.39 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.46 -179.991 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? -100.7 30.56 3.92 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.325 -179.991 . . . . . . . . 2 2 . 1 . 030 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.891 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.081 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 27.5 p 36.06 35.49 0.03 OUTLIER 'General case' 0 N--CA 1.478 0.963 0 O-C-N 123.729 0.643 . . . . 0.0 112.551 . . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 165.66 -145.41 10.09 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.761 -0.936 . . . . 0.0 110.761 179.968 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -100.1 31.11 8.84 Favored Glycine 0 CA--C 1.526 0.724 0 N-CA-C 110.834 -0.906 . . . . 0.0 110.834 -179.964 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -74.13 -32.83 33.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.204 0 CA-C-O 120.993 0.425 . . . . 0.0 110.313 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 10.2 mt-30 -62.01 -33.13 73.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.456 179.841 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.32 -48.59 27.33 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.4 179.971 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -61.98 -40.54 95.98 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 35.4 mt-10 -70.35 -31.45 68.73 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.756 -0.657 . . . . 0.0 110.579 179.892 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -60.99 -32.23 71.8 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.539 -179.924 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -78.68 -38.84 38.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.509 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.794 HD22 ' HB3' ' B' ' 13' ' ' HIS . 6.1 mt -71.76 -51.47 22.57 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.519 -179.912 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.427 HG12 ' CE1' ' B' ' 13' ' ' HIS . 77.3 mt -60.7 -44.85 98.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.53 -179.98 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.0 t -58.26 -42.35 86.24 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.991 -0.549 . . . . 0.0 110.79 -179.38 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -69.33 -48.53 61.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.31 179.839 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -61.71 -38.58 88.41 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.34 179.925 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.8 t70 -57.01 -39.61 75.07 Favored 'General case' 0 N--CA 1.464 0.244 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.675 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.5 mt -63.03 -44.87 94.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.014 179.773 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.425 HD12 ' CD1' ' B' ' 17' ' ' ILE . 9.2 mt -68.5 -31.49 70.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.652 -0.703 . . . . 0.0 110.366 179.648 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -61.13 -43.56 98.7 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.368 179.898 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.1 mmtt -64.17 -38.35 90.76 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.362 179.83 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -65.85 -42.66 90.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.446 ' HD3' HD23 ' B' ' 20' ' ' LEU . 62.3 ttp85 -71.02 -30.75 67.05 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.554 179.958 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 3.6 tp10 -59.64 -45.03 93.21 Favored 'General case' 0 N--CA 1.463 0.193 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.539 -179.906 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 39.7 mm-40 -66.15 -47.52 73.79 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.273 179.921 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.1 mt -62.98 -42.5 99.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.256 179.969 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.2 tptt -71.4 -30.19 65.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.571 179.981 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 6.4 m-70 -61.24 -31.92 71.71 Favored 'General case' 0 C--O 1.233 0.209 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.452 -179.881 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -93.05 -36.36 12.75 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.558 -179.896 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.6 -32.74 68.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.342 -179.882 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -72.1 -56.62 5.29 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.477 -179.984 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -62.35 -65.9 0.62 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.41 -179.888 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.47 HD22 ' N ' ' A' ' 34' ' ' LEU . 4.4 mm? -86.72 163.87 17.07 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.34 179.98 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.34 0 O-C-N 119.902 -1.749 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.073 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.7 m -87.84 -63.58 1.28 Allowed 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 121.112 0.482 . . . . 0.0 110.517 . . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.37 -172.86 24.1 Favored Glycine 0 CA--C 1.524 0.609 0 N-CA-C 110.843 -0.903 . . . . 0.0 110.843 179.923 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -71.15 80.35 0.49 Allowed Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 11.5 tmm? -82.94 -40.35 20.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.102 0.477 . . . . 0.0 110.434 -179.993 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 2.2 mmm180 -90.73 -32.4 16.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.385 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 1.5 tpt180 -69.15 -38.29 78.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.544 -179.896 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 6.6 tptt -79.9 -45.13 19.15 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.533 -179.89 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 77.5 m-20 -61.37 -42.54 98.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.544 -179.909 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -62.32 -46.82 87.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.274 179.956 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.4 m -68.09 -30.77 70.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.464 179.929 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.794 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.9 m-70 -59.76 -36.06 75.89 Favored 'General case' 0 C--O 1.232 0.164 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.57 -179.922 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -73.67 -53.07 11.26 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.521 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 35.3 mt-30 -61.57 -33.88 74.63 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.469 -179.98 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 32.0 t70 -62.16 -41.76 98.6 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.333 179.825 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -60.08 -73.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.256 179.789 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.96 -29.58 1.48 Allowed 'General case' 0 CA--C 1.534 0.35 0 CA-C-N 115.379 -0.828 . . . . 0.0 111.676 -178.375 . . . . . . . . 3 3 . 1 . 031 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -77.29 -38.43 50.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.232 179.698 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.446 HD23 ' HD3' ' A' ' 24' ' ' ARG . 18.7 mt -64.47 -43.49 94.02 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.424 179.834 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -61.31 -47.67 84.86 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.634 -179.821 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ttm-85 -61.69 -43.79 98.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.595 -179.887 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -69.73 -52.22 27.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.577 -179.749 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -61.34 -32.18 72.07 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.572 -179.829 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.2 -57.3 8.87 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.461 -179.874 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.402 HD13 ' HA ' ' B' ' 26' ' ' LEU . 2.0 mm? -68.96 -29.52 67.77 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.658 179.992 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.74 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.6 mt -59.66 -63.65 1.23 Allowed 'General case' 0 N--CA 1.462 0.166 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.804 -179.763 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -58.18 -32.26 68.05 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.932 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -61.29 -32.81 72.66 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.575 -179.992 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -91.81 -38.29 12.44 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.421 179.886 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.74 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.7 t -63.4 -34.17 65.69 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.137 -179.989 . . . . . . . . 2 2 . 1 . 031 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -75.45 -37.44 60.33 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.54 -49.17 43.36 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.9 mp -71.15 -45.57 63.28 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.397 -179.954 . . . . . . . . 1 1 . 1 . 031 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.83 -1.793 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 28.2 m -69.19 -58.6 3.84 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-O 121.068 0.461 . . . . 0.0 110.409 . . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 176.41 41.72 0.06 OUTLIER Glycine 0 CA--C 1.525 0.684 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 101.72 -32.28 7.69 Favored Glycine 0 CA--C 1.524 0.616 0 N-CA-C 110.797 -0.921 . . . . 0.0 110.797 -179.93 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.53 -33.03 57.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.197 0 CA-C-O 121.065 0.46 . . . . 0.0 110.288 -179.986 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.6 tt0 -62.4 -32.93 73.84 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.363 -179.942 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.24 -33.55 29.2 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.525 ' O ' HD12 ' A' ' 13' ' ' LEU . 23.5 tt0 -66.95 -33.16 74.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.413 179.979 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.425 ' OE2' HD11 ' A' ' 14' ' ' ILE . 2.7 tt0 -77.91 -36.95 48.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.462 179.993 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.414 ' HA ' HD12 ' A' ' 14' ' ' ILE . 26.7 mt-30 -62.13 -32.6 73.2 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.445 179.963 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -81.37 -37.57 28.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 9' ' ' GLU . 7.4 mt -61.8 -33.99 75.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.444 179.984 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.425 HD11 ' OE2' ' A' ' 10' ' ' GLU . 12.3 mt -74.33 -55.76 11.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.269 179.953 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 81.9 p -60.34 -33.75 72.85 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.764 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.3 tt0 -71.88 -38.65 69.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.382 179.846 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -70.87 -38.7 73.11 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.341 179.857 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -60.99 -30.48 70.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.584 179.926 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.1 mt -74.46 -37.28 63.28 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.579 -179.926 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.6 mt -67.41 -47.03 71.45 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.524 -179.952 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.8 ptt180 -59.8 -30.63 69.03 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.707 179.99 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.6 tptm -70.18 -38.83 75.46 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.381 179.999 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -66.23 -32.94 74.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.468 179.997 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 23.9 ttp180 -67.82 -37.99 82.68 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.475 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -63.95 -42.81 97.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.478 179.909 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -67.46 -47.43 70.12 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.401 179.914 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.2 mt -62.97 -37.55 87.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.415 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.3 ttmm -71.26 -34.49 70.77 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 10.6 m170 -60.64 -31.33 70.53 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.629 180.0 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.5 mttm -79.18 -31.85 44.0 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.456 -179.995 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.7 tp -68.03 -49.65 60.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.586 -179.878 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -60.63 -28.5 68.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.884 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 38.4 mt-30 -100.16 34.36 2.36 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.376 -179.97 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.444 HD12 ' N ' ' A' ' 34' ' ' LEU . 6.7 mp 60.72 -82.11 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.589 179.964 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.287 0 O-C-N 119.698 -1.876 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 t 69.5 -66.28 0.27 Allowed 'General case' 0 N--CA 1.467 0.388 0 CA-C-O 120.997 0.427 . . . . 0.0 110.707 . . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.86 -113.45 0.57 Allowed Glycine 0 CA--C 1.524 0.595 0 N-CA-C 110.766 -0.934 . . . . 0.0 110.766 179.942 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -66.7 -43.62 91.48 Favored Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.97 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.1 ttt 49.65 -89.65 0.02 OUTLIER 'General case' 0 CA--C 1.542 0.652 0 CA-C-N 115.711 -0.244 . . . . 0.0 111.353 179.833 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.37 -33.81 14.43 Favored 'General case' 0 C--O 1.231 0.124 0 CA-C-O 121.137 0.494 . . . . 0.0 110.046 179.731 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 9.5 mmt85 -63.19 -39.6 95.12 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.151 179.65 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.3 mttm -78.53 -43.37 26.94 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.16 179.721 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 37.3 m-20 -62.52 -33.16 74.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.39 179.891 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 20.4 t0 -70.06 -39.29 75.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.376 179.924 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m -68.09 -33.77 75.14 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m80 -67.42 -39.9 85.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.498 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -63.54 -40.53 97.25 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.714 -0.676 . . . . 0.0 110.459 -179.94 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -54.72 38.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.871 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -60.07 -41.2 91.87 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.349 -179.996 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.2 mt -62.19 -75.44 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.036 179.752 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.23 -30.04 1.12 Allowed 'General case' 0 CA--C 1.534 0.335 0 CA-C-N 115.176 -0.92 . . . . 0.0 111.846 -178.235 . . . . . . . . 3 3 . 1 . 032 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -73.7 -39.43 64.35 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.228 179.903 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 35.8 mt -64.32 -41.0 97.02 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.334 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -62.62 -44.32 96.58 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.427 179.998 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.0 mmm180 -61.49 -32.08 72.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.556 -179.913 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -78.89 -53.29 7.23 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.391 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 80.7 m-20 -63.21 -37.19 86.28 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.519 -179.784 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -55.41 29.91 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.428 179.982 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.722 HD23 ' O ' ' B' ' 26' ' ' LEU . 2.2 tt -65.42 -38.47 90.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.395 179.978 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.805 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.7 mt -62.8 -55.33 27.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.392 179.942 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -58.18 -43.87 87.72 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.558 179.921 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -55.65 -31.26 62.2 Favored 'General case' 0 N--CA 1.465 0.323 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.732 -179.974 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -87.36 -34.39 18.83 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.041 179.665 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.805 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.9 t -70.76 -33.05 51.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.245 179.785 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.7 ttt-85 -64.91 -39.98 94.35 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.455 179.874 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.23 -56.55 15.67 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 032 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.458 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -67.43 -23.22 65.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.28 -179.994 . . . . . . . . 2 2 . 1 . 032 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.379 0 O-C-N 119.922 -1.736 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.3 t 60.69 32.68 20.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.021 0.439 . . . . 0.0 110.527 . . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -122.05 150.45 17.0 Favored Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.689 -0.964 . . . . 0.0 110.689 -179.966 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 79.19 46.41 8.21 Favored Glycine 0 CA--C 1.524 0.642 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.995 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.72 -33.33 31.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-O 121.039 0.447 . . . . 0.0 110.323 -179.977 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 -63.74 -34.03 76.98 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.466 179.955 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.93 -35.03 62.19 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.446 -179.978 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.67 -43.6 65.75 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.406 179.994 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -65.36 -38.2 89.33 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.393 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -61.84 -33.61 74.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.458 179.958 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.3 tttt -80.35 -32.63 37.73 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.506 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.3 mt -75.53 -47.45 26.83 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.481 -179.938 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.7 mt -62.48 -53.89 41.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 99.0 p -58.75 -31.55 68.44 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.826 -179.611 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.1 mt-10 -72.65 -46.5 53.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.374 179.957 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -64.03 -36.7 84.87 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.47 179.941 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -62.02 -36.44 81.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.476 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tp -66.53 -32.92 74.57 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.517 179.918 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.24 -35.92 61.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 60.1 mtp85 -62.39 -41.83 98.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.494 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 tmtt? -65.2 -43.5 91.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.521 179.992 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 tpt180 -62.17 -40.94 97.71 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.572 179.983 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 16.7 ttt-85 -62.69 -33.72 75.66 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.429 179.931 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.27 -47.25 77.37 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.444 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 17.3 tt0 -69.66 -34.8 74.49 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.353 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.415 HD23 ' HA ' ' A' ' 27' ' ' LEU . 19.7 mt -62.54 -45.65 91.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.6 tttt -62.79 -35.5 80.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.427 -179.996 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 33.9 m170 -62.38 -34.29 76.41 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.43 179.991 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -66.12 -58.04 6.33 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.376 -179.957 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.459 ' HA ' HD13 ' A' ' 31' ' ' LEU . 4.4 mm? -62.73 -34.31 76.92 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.373 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -66.3 -41.68 89.39 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.415 179.962 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 13.3 mm-40 -76.25 -70.41 0.45 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.412 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.6 mp -125.42 139.22 53.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.447 -179.985 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.397 0 O-C-N 119.93 -1.732 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.105 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 72.6 m -145.73 32.96 1.04 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.108 0.48 . . . . 0.0 110.402 . . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.41 -116.12 4.46 Favored Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -105.45 41.12 2.24 Favored Glycine 0 CA--C 1.524 0.633 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 179.929 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.54 -61.56 1.95 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 120.993 0.425 . . . . 0.0 110.459 179.935 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.7 mmm-85 -66.03 -32.79 74.47 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.431 179.933 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 8' ' ' ARG . . . . . 0.44 ' O ' HG23 ' B' ' 12' ' ' THR . 13.2 ttp85 -61.99 -43.37 98.99 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.402 -179.938 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt -75.64 -41.75 53.37 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 35.5 m-80 -65.31 -37.53 87.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.445 179.969 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -62.59 -46.39 88.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.364 -179.901 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.44 HG23 ' O ' ' B' ' 8' ' ' ARG . 45.5 p -62.19 -32.77 73.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.439 -179.981 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.506 ' HB3' HD22 ' A' ' 13' ' ' LEU . 22.8 m80 -70.15 -36.22 74.59 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.501 179.857 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 44.4 tt0 -71.63 -43.57 65.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.705 -0.679 . . . . 0.0 110.541 -179.899 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -53.51 55.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.541 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -60.81 -42.56 97.89 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.386 179.928 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.503 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.3 mt -61.45 -73.41 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.095 179.853 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.503 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -45.63 -32.51 2.39 Favored 'General case' 0 CA--C 1.532 0.28 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.673 -178.246 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.25 -41.14 77.34 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.958 -0.565 . . . . 0.0 109.827 179.51 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.2 mt -68.65 -35.42 77.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.0 179.511 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.437 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 21.9 ttmt -65.35 -47.73 75.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.448 -179.968 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 -62.01 -44.85 95.84 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.463 179.982 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 68.4 tp60 -65.72 -54.1 31.79 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.376 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.468 ' HA ' HD12 ' B' ' 27' ' ' LEU . 4.1 m-20 -61.91 -33.14 73.7 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.515 -179.953 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.437 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -56.71 17.16 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.508 -179.932 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tp -61.77 -32.4 72.67 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.552 -179.976 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.83 ' O ' HG23 ' B' ' 31' ' ' VAL . 47.9 mt -63.57 -59.26 4.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.425 179.974 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 28' ' ' GLU . . . . . 0.415 ' OE1' HD21 ' A' ' 27' ' ' LEU . 1.1 mt-10 -60.75 -38.71 86.12 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.337 0.589 . . . . 0.0 110.173 -179.961 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -55.39 -28.8 56.34 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 46.6 tt0 -94.55 -32.17 13.58 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.464 179.84 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.83 HG23 ' O ' ' B' ' 27' ' ' LEU . 34.7 t -68.76 -35.48 69.88 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.212 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.371 -179.924 . . . . . . . . 2 2 . 1 . 033 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.1 ptm180 -60.84 -32.34 71.74 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.69 -179.9 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.13 -43.46 19.36 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.455 179.956 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.9 mp -91.43 102.7 15.38 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.486 179.973 . . . . . . . . 1 1 . 1 . 033 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.334 0 O-C-N 119.843 -1.785 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.096 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.5 p -156.5 124.59 5.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-O 121.069 0.461 . . . . 0.0 110.404 . . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.59 116.44 0.73 Allowed Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 115.51 -32.65 5.61 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.728 -0.949 . . . . 0.0 110.728 179.979 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.432 HG22 ' CE ' ' B' ' 6' ' ' MET . 21.7 t -64.71 -32.32 57.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-O 120.963 0.411 . . . . 0.0 110.305 -179.923 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.5 mt-30 -61.66 -40.1 93.74 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.397 -179.931 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.29 -35.24 61.31 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.432 -179.884 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -74.6 -32.11 62.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.472 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -67.52 -47.0 71.21 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.536 -179.915 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 11' ' ' GLN . . . . . 0.59 ' HA ' HD12 ' A' ' 14' ' ' ILE . 11.9 pt20 -62.65 -30.12 71.14 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.78 -179.948 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp -69.9 -44.2 70.17 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.042 -0.527 . . . . 0.0 110.679 -179.845 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.1 mt -60.88 -37.36 81.9 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.663 -179.789 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.59 HD12 ' HA ' ' A' ' 11' ' ' GLN . 36.8 mt -67.51 -55.3 17.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.3 m -59.65 -31.4 69.5 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.872 -0.603 . . . . 0.0 110.635 -179.719 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -62.03 -58.63 7.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.409 179.911 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -61.33 -32.35 72.22 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.453 -179.999 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -62.47 -41.85 99.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.393 -179.958 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.422 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.0 tt -61.93 -38.22 87.62 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.361 179.933 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.97 -33.05 74.57 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.382 179.943 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtt180 -65.69 -37.94 87.86 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.414 179.999 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.99 -42.85 99.6 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.329 179.95 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.3 ttt180 -62.74 -32.38 73.49 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.363 179.761 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.464 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.66 -50.23 74.35 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.447 179.99 . . . . . . . . 3 3 . 1 . 034 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -62.93 -37.16 85.89 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.353 179.935 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -64.29 -33.77 76.6 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 179.952 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.464 HD12 ' HA ' ' A' ' 24' ' ' ARG . 24.6 mt -63.24 -46.03 88.83 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.4 mmtp -62.67 -33.33 74.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.361 179.971 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.6 m-70 -69.11 -33.28 73.25 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.351 -179.972 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 30.3 mttm -70.1 -32.5 70.58 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.431 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.547 HD23 HG22 ' B' ' 31' ' ' VAL . 0.2 OUTLIER -67.53 -38.51 84.34 Favored 'General case' 0 C--N 1.333 -0.141 0 CA-C-N 115.817 -0.628 . . . . 0.0 110.345 -179.94 . . . . . . . . 3 3 . 1 . 034 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.59 -29.55 25.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.645 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -78.62 -64.48 1.16 Allowed 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.407 -179.962 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 mt -132.19 98.16 4.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.43 179.951 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.391 0 O-C-N 119.899 -1.751 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 85.9 m 60.6 32.79 20.43 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.144 0.497 . . . . 0.0 110.501 . . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -140.29 44.27 1.07 Allowed Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.775 -0.93 . . . . 0.0 110.775 179.925 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 156.57 65.28 0.01 OUTLIER Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.706 -0.958 . . . . 0.0 110.706 -179.939 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.432 ' CE ' HG22 ' A' ' 6' ' ' VAL . 21.4 ttt -63.99 -64.89 0.77 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 121.093 0.473 . . . . 0.0 110.556 -179.911 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 16.0 ttp85 -75.27 -31.48 60.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.678 -179.907 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 5.2 mmm180 -59.21 -50.09 75.35 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.727 -179.927 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 -43.51 64.4 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.504 179.961 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 10' ' ' ASN . . . . . 0.401 ' OD1' HD11 ' A' ' 13' ' ' LEU . 15.7 m-80 -61.32 -37.69 84.19 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.567 -179.928 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -61.79 -53.69 52.54 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.97 -0.559 . . . . 0.0 110.415 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.7 p -62.25 -32.18 72.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.59 -179.965 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.664 ' HB3' HD22 ' A' ' 13' ' ' LEU . 31.3 m-70 -64.79 -45.26 87.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.612 -179.914 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -60.77 -30.91 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.672 -0.695 . . . . 0.0 110.717 -179.843 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 -71.76 -38.84 70.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.628 -179.83 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -59.23 -45.73 90.36 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.744 -179.769 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.0 OUTLIER -63.11 -70.86 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.093 -179.944 . . . . . . . . 3 3 . 1 . 034 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.31 -28.96 1.45 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.456 -0.793 . . . . 0.0 112.006 -178.272 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.7 t70 -75.91 -36.34 59.46 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.218 179.909 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.4 mt -73.18 -38.59 66.1 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.41 -179.957 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -62.13 -44.26 97.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.495 -179.963 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.9 tpt180 -63.52 -34.29 77.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.38 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 tm0? -73.34 -50.64 20.95 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.42 179.958 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.412 ' OD1' HD12 ' A' ' 27' ' ' LEU . 33.8 m-20 -67.55 -32.44 73.2 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.456 -179.961 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -33.65 75.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.419 -179.987 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.446 HD12 ' HA ' ' B' ' 26' ' ' LEU . 8.2 tp -74.82 -40.65 60.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.439 -179.951 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 19.2 mt -62.21 -51.34 68.16 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.504 179.962 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -58.5 -44.88 89.59 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.555 179.858 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.95 -30.85 59.8 Favored 'General case' 0 N--CA 1.466 0.341 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.776 179.934 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.3 tt0 -88.15 -33.89 18.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.127 179.679 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.3 t -70.12 -33.43 54.9 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.22 0 CA-C-N 115.686 -0.688 . . . . 0.0 110.217 179.869 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 42.9 mtp180 -65.66 -39.0 90.92 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.359 -179.989 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.68 -45.13 94.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.457 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.45 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -75.09 107.39 7.13 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.385 179.987 . . . . . . . . 2 2 . 1 . 034 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.385 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.5 m -98.26 118.87 35.88 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 121.058 0.456 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -168.17 -93.93 0.09 OUTLIER Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.75 -0.94 . . . . 0.0 110.75 179.99 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -106.9 35.17 5.21 Favored Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.706 -0.958 . . . . 0.0 110.706 -179.948 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.577 HG22 ' HE2' ' B' ' 6' ' ' MET . 21.6 t -75.77 -38.87 38.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.088 0.471 . . . . 0.0 110.347 179.978 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -61.72 -40.33 94.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.52 -179.969 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.26 -49.1 70.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.429 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -64.3 -33.31 75.54 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.456 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -77.07 -32.38 56.71 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.481 -179.924 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -61.64 -32.8 72.97 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.471 -179.953 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -89.42 -40.68 12.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.588 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.77 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.0 mt -59.68 -39.92 86.11 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.628 -179.947 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 61.2 mt -76.28 -47.24 31.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.343 179.905 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 29.9 t -59.06 -48.32 82.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.797 -179.335 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.27 -33.03 75.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.508 -179.915 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -72.17 -39.9 68.34 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -62.03 -41.76 98.45 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.595 179.907 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tt -61.97 -49.88 74.35 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.334 179.909 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.6 -32.07 73.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.375 179.904 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.8 mtp180 -61.26 -37.48 83.28 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 39.6 mttt -71.2 -29.32 65.01 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.543 179.862 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -32.68 48.73 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.394 -179.951 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.554 ' HD3' HD23 ' B' ' 20' ' ' LEU . 10.5 ttt-85 -74.09 -49.35 24.36 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.533 -179.893 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.53 -30.97 68.97 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.672 -179.841 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.0 -45.08 75.09 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.037 -0.529 . . . . 0.0 110.317 179.888 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.422 HD12 ' HA ' ' A' ' 24' ' ' ARG . 10.3 mt -63.89 -41.5 97.71 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.304 179.969 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -62.11 -35.93 80.21 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.455 179.952 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 -62.32 -34.5 76.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.417 -179.98 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -65.5 -47.32 76.41 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.419 179.929 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.499 HD22 ' N ' ' A' ' 31' ' ' LEU . 4.3 mm? -70.72 -33.49 70.9 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.352 -179.956 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -34.53 77.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.497 -179.978 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -61.94 -53.98 48.11 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.518 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.464 HD13 ' HA ' ' A' ' 34' ' ' LEU . 4.5 mm? -106.87 34.93 3.19 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.368 -179.908 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.382 0 O-C-N 119.896 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 3.5 m -155.59 83.75 1.04 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.088 0.471 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 60.88 43.68 99.0 Favored Glycine 0 CA--C 1.525 0.695 0 N-CA-C 110.673 -0.971 . . . . 0.0 110.673 -179.955 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 83.67 67.78 1.44 Allowed Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.667 -0.973 . . . . 0.0 110.667 -179.931 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.577 ' HE2' HG22 ' A' ' 6' ' ' VAL . 5.2 ttt -77.21 -53.29 7.92 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 121.108 0.48 . . . . 0.0 110.504 -179.873 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 19.8 mtt180 -79.04 -33.82 44.42 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.372 -179.971 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 8' ' ' ARG . . . . . 0.65 ' O ' HG23 ' B' ' 12' ' ' THR . 32.8 ttp180 -61.54 -37.51 84.03 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.605 -179.901 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.7 mttt -81.19 -48.0 12.67 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.437 179.919 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -61.71 -42.3 98.77 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.487 -179.876 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 37.1 t70 -62.44 -46.7 87.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 12' ' ' THR . . . . . 0.65 HG23 ' O ' ' B' ' 8' ' ' ARG . 37.4 p -62.38 -32.65 73.49 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.376 179.965 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.77 ' HB3' HD22 ' A' ' 13' ' ' LEU . 21.2 m80 -70.11 -39.46 75.47 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.342 179.966 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -64.62 -48.97 72.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.921 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.5 mm-40 -62.19 -45.94 91.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.578 -179.916 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -59.74 -41.89 91.96 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.522 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.3 mm -61.79 -75.32 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.195 179.778 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.522 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.68 -31.67 2.06 Favored 'General case' 0 CA--C 1.534 0.329 0 CA-C-N 115.195 -0.911 . . . . 0.0 111.847 -178.161 . . . . . . . . 3 3 . 1 . 035 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -71.9 -38.12 70.0 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.223 179.856 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 20' ' ' LEU . . . . . 0.554 HD23 ' HD3' ' A' ' 24' ' ' ARG . 11.4 mt -63.41 -48.32 78.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.32 179.746 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.455 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 7.2 mtpt -65.48 -31.46 72.54 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.681 -0.69 . . . . 0.0 110.634 -179.785 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 22' ' ' ARG . . . . . 0.539 ' O ' HD13 ' B' ' 26' ' ' LEU . 3.3 tpt85 -78.94 -40.37 32.14 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.531 -179.77 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -76.1 -48.62 20.05 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.556 -179.863 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -61.29 -38.59 87.35 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.614 -179.927 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.455 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.36 -49.38 77.19 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.475 -179.952 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 26' ' ' LEU . . . . . 0.539 HD13 ' O ' ' B' ' 22' ' ' ARG . 5.2 mp -70.88 -28.91 64.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.648 179.978 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.3 mt -72.42 -48.71 39.09 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 -179.92 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -56.8 -48.65 77.45 Favored 'General case' 0 N--CA 1.465 0.304 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.103 -179.67 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -58.49 -31.24 67.67 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-O 121.117 0.484 . . . . 0.0 110.621 -179.915 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 29.2 tp60 -82.96 -34.68 26.4 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-O 121.382 0.611 . . . . 0.0 109.905 179.422 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 62.5 t -72.27 -32.68 43.64 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.186 0 CA-C-N 115.414 -0.812 . . . . 0.0 110.097 179.655 . . . . . . . . 2 2 . 1 . 035 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -74.7 -38.63 62.3 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.438 -179.993 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.03 -52.45 42.23 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.416 -179.981 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.0 mp -75.25 177.94 6.16 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.424 -179.922 . . . . . . . . 1 1 . 1 . 035 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.933 -1.73 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 13.8 m -118.0 83.44 2.0 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 121.083 0.468 . . . . 0.0 110.405 . . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -148.05 110.56 0.51 Allowed Glycine 0 CA--C 1.524 0.636 0 N-CA-C 110.753 -0.939 . . . . 0.0 110.753 179.962 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 120.12 -32.22 5.0 Favored Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.775 -0.93 . . . . 0.0 110.775 179.999 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.449 HG11 ' HG2' ' B' ' 6' ' ' MET . 21.6 t -61.7 -32.24 53.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-O 121.102 0.477 . . . . 0.0 110.472 179.922 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -61.7 -32.83 73.06 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.534 179.962 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -84.22 -33.29 24.15 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.47 179.884 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -74.77 -44.85 47.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -64.65 -37.03 86.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.74 -35.8 75.29 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.9 mttm -69.89 -39.09 76.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.347 -179.991 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.746 HD22 ' HB3' ' B' ' 13' ' ' HIS . 8.6 mt -64.87 -49.34 70.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.495 -179.885 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 26.2 mt -62.01 -50.14 81.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.382 -179.969 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 t -59.06 -30.26 67.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.837 -179.463 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -73.39 -56.84 4.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.468 179.993 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.1 pt-20 -60.07 -41.36 92.23 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.581 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -60.74 -32.81 72.08 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.377 179.834 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tt -61.11 -55.33 33.8 Favored 'General case' 0 N--CA 1.463 0.178 0 CA-C-N 115.945 -0.571 . . . . 0.0 109.719 179.48 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.4 HD13 ' HG3' ' B' ' 21' ' ' LYS . 6.2 mt -70.46 -25.04 62.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.495 -0.775 . . . . 0.0 110.323 178.997 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -54.97 -59.05 5.27 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.87 179.982 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -66.25 -37.1 84.7 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.364 -179.925 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 49.4 ttt180 -64.64 -32.62 74.37 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.464 -179.962 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 58.0 ttp85 -68.85 -42.96 76.41 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.58 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.8 mt-10 -60.91 -54.93 38.96 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.602 179.981 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -60.54 -31.77 70.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.631 -179.999 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 11.9 mt -68.07 -47.82 67.25 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.459 -179.923 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -68.87 -27.82 66.15 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.915 -179.87 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 12.5 m-70 -72.28 -59.91 2.5 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.818 -179.715 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.609 ' CE ' HG11 ' B' ' 31' ' ' VAL . 1.0 OUTLIER -53.02 -24.5 9.81 Favored 'General case' 0 N--CA 1.466 0.331 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.471 -179.6 . . . . . . . . 3 3 . 1 . 036 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.747 HD12 HG22 ' B' ' 31' ' ' VAL . 0.7 OUTLIER -95.9 -39.38 9.83 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.132 0.491 . . . . 0.0 110.507 179.966 . . . . . . . . 3 3 . 1 . 036 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -100.11 35.16 2.13 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.831 -0.622 . . . . 0.0 111.034 -179.539 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.15 36.57 1.56 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.129 0.49 . . . . 0.0 110.546 179.624 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 mp -122.78 -36.63 2.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.402 179.981 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.341 0 O-C-N 119.737 -1.852 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 99.7 m -66.12 97.82 0.4 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.119 0.485 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -153.18 -78.84 0.02 OUTLIER Glycine 0 CA--C 1.525 0.669 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.967 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -93.08 76.28 1.18 Allowed Glycine 0 CA--C 1.525 0.681 0 N-CA-C 110.787 -0.925 . . . . 0.0 110.787 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.449 ' HG2' HG11 ' A' ' 6' ' ' VAL . 30.1 mtp -82.64 -57.7 3.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.218 0.532 . . . . 0.0 110.498 179.938 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 -64.81 -34.12 77.62 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.354 -179.965 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 6.1 tmm_? -65.2 -53.51 43.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.504 -179.914 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 24.0 tttt -61.96 -41.51 98.08 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.511 -179.955 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 45.1 m-80 -67.91 -31.05 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.621 -179.884 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.54 -60.48 3.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.577 -180.0 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 t -60.86 -32.16 71.58 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.54 -179.973 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.746 ' HB3' HD22 ' A' ' 13' ' ' LEU . 9.4 m-70 -60.79 -32.73 72.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.604 179.991 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.1 mm-40 -74.56 -51.15 15.43 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.575 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -60.98 -39.95 91.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.629 -179.763 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.07 -43.67 98.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.419 -179.944 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.51 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.5 mt -60.2 -74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.256 179.931 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.51 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.72 -29.52 1.31 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.905 -178.084 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.8 t70 -74.84 -37.62 62.22 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.436 179.797 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.4 mt -69.14 -43.85 73.52 Favored 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.382 179.921 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.421 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 64.1 mttt -61.04 -46.4 90.88 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.629 -179.822 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 26.2 ttt-85 -61.11 -40.05 92.27 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.583 -179.847 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 70.2 tp60 -72.45 -53.54 11.87 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.492 -179.882 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -62.3 -31.72 72.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.626 -179.903 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.421 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.17 -54.16 47.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.557 -179.897 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.8 mt -69.76 -31.73 69.85 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.51 -179.886 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.645 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.8 mt -61.28 -64.49 0.93 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.563 -179.958 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.98 -30.53 69.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.738 -179.85 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -60.21 -31.7 70.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.566 -179.972 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -89.21 -32.2 17.55 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.747 HG22 HD12 ' A' ' 31' ' ' LEU . 33.0 t -63.39 -38.99 83.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.261 -179.937 . . . . . . . . 2 2 . 1 . 036 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -61.62 -30.72 70.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.653 179.994 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.3 -32.9 69.19 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.361 179.955 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.1 mp -108.78 28.6 8.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 036 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.871 -1.768 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.099 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 t 60.61 32.51 20.37 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-O 121.033 0.444 . . . . 0.0 110.587 . . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -69.29 -114.23 0.03 OUTLIER Glycine 0 CA--C 1.525 0.692 0 N-CA-C 110.761 -0.936 . . . . 0.0 110.761 -179.947 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -99.6 33.89 5.87 Favored Glycine 0 CA--C 1.525 0.676 0 N-CA-C 110.748 -0.941 . . . . 0.0 110.748 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.528 HG21 ' HB2' ' B' ' 6' ' ' MET . 12.3 p -61.99 -31.77 52.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.048 0.451 . . . . 0.0 110.367 179.958 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -60.37 -37.42 80.68 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.602 179.995 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.64 -49.15 61.44 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.291 179.846 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.5 mt-10 -62.17 -32.99 73.68 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.38 179.882 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 tt0 -70.42 -36.07 73.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.343 179.971 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -61.32 -33.13 73.08 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.493 179.93 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 mttt -79.24 -32.72 43.93 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.416 179.9 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.694 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.6 mt -72.2 -44.84 62.36 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.448 -179.878 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.3 mt -61.62 -55.57 23.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.217 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.5 -179.871 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.2 t -58.07 -31.69 67.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.845 -179.659 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -69.21 -63.13 1.12 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.684 -179.985 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 pp20? -60.57 -31.17 70.3 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.823 -179.644 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 18' ' ' ASP . . . . . 0.402 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 35.6 t70 -60.01 -37.48 79.83 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.556 -179.845 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 mt -71.54 -34.79 70.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.235 179.697 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -70.48 -48.45 55.7 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.544 -179.994 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.402 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 16.6 ptm180 -60.22 -32.13 70.83 Favored 'General case' 0 N--CA 1.463 0.192 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -63.89 -37.32 86.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.847 -0.615 . . . . 0.0 109.894 179.445 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 66.9 ttt180 -68.36 -31.96 71.72 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.209 179.592 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -60.88 -45.73 93.42 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.303 179.877 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -62.05 -40.54 96.11 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.38 -179.943 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -65.28 -36.83 85.28 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.899 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.564 HD12 ' OD1' ' B' ' 24' ' ' ASN . 14.8 mt -71.69 -38.64 70.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.319 -179.981 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 76.0 mttt -63.3 -34.56 77.94 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.426 -179.963 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m170 -67.28 -41.22 85.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.431 179.964 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.6 -32.01 73.35 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.604 179.974 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -81.06 -42.2 21.42 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.615 -179.894 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -78.76 -66.19 0.89 Allowed 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.68 -179.727 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 28.0 mm-40 -60.9 -51.28 69.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.626 -179.858 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt 60.54 29.8 19.28 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.51 -179.958 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.337 0 O-C-N 119.942 -1.723 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t -98.93 104.9 16.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.115 0.483 . . . . 0.0 110.417 . . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -139.41 -103.27 0.56 Allowed Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.855 -0.898 . . . . 0.0 110.855 179.919 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -81.35 61.57 4.59 Favored Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.99 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.528 ' HB2' HG21 ' A' ' 6' ' ' VAL . 3.3 ptt? -60.95 -37.01 80.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.09 0.472 . . . . 0.0 110.574 -179.901 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -62.5 -35.49 79.54 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.435 -179.983 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 mtp180 -68.65 -33.37 73.88 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.472 -179.972 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 30.9 mttp -77.07 -41.42 42.35 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.436 -179.979 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 14.6 m120 -63.7 -41.05 98.16 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.636 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -64.75 -44.75 89.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.974 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 17.4 m -63.96 -32.71 74.34 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.694 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.4 m-70 -62.21 -41.09 98.06 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.429 179.969 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -73.6 -45.14 54.89 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.502 -179.925 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -61.57 -47.58 84.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.488 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 6.8 t0 -61.1 -39.0 88.29 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.25 179.834 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.509 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.71 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.1 179.657 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.509 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -47.47 -31.82 4.57 Favored 'General case' 0 CA--C 1.533 0.308 0 CA-C-N 115.149 -0.932 . . . . 0.0 111.815 -178.256 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -75.58 -31.17 59.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.515 179.857 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -69.55 -38.49 77.48 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.253 179.734 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 31.9 mttp -64.35 -51.16 64.72 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.389 179.978 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 5.9 ptm85 -59.8 -32.09 70.3 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.447 179.916 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.404 ' NE2' HD11 ' B' ' 27' ' ' LEU . 45.2 tp60 -72.44 -58.71 3.17 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.241 179.91 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 24' ' ' ASN . . . . . 0.564 ' OD1' HD12 ' A' ' 27' ' ' LEU . 41.6 m-20 -60.91 -30.44 70.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.698 179.981 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -57.02 14.5 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.826 -179.803 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mp -61.29 -47.88 83.95 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.706 -179.777 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.882 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.5 mp -61.42 -54.1 48.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.601 -179.762 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -57.17 -44.84 83.91 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.744 179.968 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -55.32 -29.72 58.83 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.889 179.963 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 -92.05 -31.07 15.7 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.427 179.869 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.882 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.5 t -71.54 -35.4 56.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.898 . . . . . . . . 2 2 . 1 . 037 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -61.27 -31.65 71.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.575 -179.79 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.29 -33.53 75.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.441 179.825 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mt -95.61 92.65 6.72 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.374 -179.99 . . . . . . . . 1 1 . 1 . 037 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.325 0 O-C-N 119.897 -1.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.9 m 60.53 32.56 20.48 Favored 'General case' 0 C--N 1.332 -0.196 0 CA-C-O 121.093 0.473 . . . . 0.0 110.51 . . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.61 -117.32 4.39 Favored Glycine 0 CA--C 1.525 0.682 0 N-CA-C 110.729 -0.949 . . . . 0.0 110.729 179.956 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -167.72 41.96 0.24 Allowed Glycine 0 CA--C 1.526 0.721 0 N-CA-C 110.723 -0.951 . . . . 0.0 110.723 -179.96 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 12.7 p -63.57 -37.17 78.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-O 121.033 0.444 . . . . 0.0 110.275 -179.919 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -61.18 -43.86 98.21 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.483 179.986 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.68 -50.57 68.73 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.393 179.953 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.402 ' O ' HD12 ' A' ' 13' ' ' LEU . 8.5 mm-40 -62.78 -33.24 74.76 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.369 179.992 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.491 ' OE2' HD11 ' A' ' 14' ' ' ILE . 13.1 tt0 -62.2 -43.0 99.81 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -60.55 -38.41 84.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.428 179.917 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -79.22 -31.99 43.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.437 -179.984 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.543 HD22 ' CB ' ' B' ' 13' ' ' HIS . 3.2 mt -68.03 -47.18 69.13 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.602 -179.952 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.491 HD11 ' OE2' ' A' ' 10' ' ' GLU . 22.7 mt -61.64 -51.19 75.77 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.348 -179.946 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 m -58.39 -30.8 67.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.9 -179.526 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -69.36 -57.54 5.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.39 179.958 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -60.12 -31.64 70.25 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.516 -179.905 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -62.03 -41.47 98.13 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.359 179.854 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.538 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.7 tt -63.23 -35.79 81.5 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.3 179.872 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.1 mt -66.4 -35.66 80.89 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.361 179.902 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 20.7 mtm180 -62.31 -40.34 96.0 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.403 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.1 ttpt -61.81 -43.24 99.24 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.478 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.85 68.56 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.459 179.933 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 57.2 ttt180 -62.46 -37.15 84.8 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.389 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -69.58 -45.08 69.48 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.548 -179.924 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -61.28 -32.41 72.24 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.567 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.405 ' HA ' HD23 ' A' ' 27' ' ' LEU . 19.6 mt -67.55 -55.44 13.45 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.462 -179.986 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.5 ptmt -61.7 -30.23 70.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.629 -179.897 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.0 m170 -66.05 -33.43 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.45 -179.9 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -72.35 -38.97 68.45 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.308 -179.966 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.885 HD21 HG22 ' B' ' 31' ' ' VAL . 98.8 mt -83.25 -19.77 35.77 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 115.89 -0.596 . . . . 0.0 111.205 179.911 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -88.5 -68.01 0.79 Allowed 'General case' 0 CA--C 1.528 0.112 0 CA-C-O 120.865 0.364 . . . . 0.0 111.284 -179.522 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 16.8 tt0 -100.32 -68.01 0.83 Allowed 'General case' 0 C--O 1.232 0.151 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.342 -179.285 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.5 mp -69.32 62.31 0.14 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.757 -179.481 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.333 0 O-C-N 119.69 -1.881 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 73.6 m 60.5 87.33 0.09 Allowed 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 121.138 0.494 . . . . 0.0 110.535 . . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -100.73 -128.47 6.37 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 179.976 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -74.14 103.57 1.51 Allowed Glycine 0 CA--C 1.524 0.596 0 N-CA-C 110.811 -0.916 . . . . 0.0 110.811 179.965 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 43.4 mtp -76.83 -61.59 1.92 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.051 0.453 . . . . 0.0 110.446 179.962 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 10.5 mmm180 -63.99 -33.28 75.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.367 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 44.5 mtt-85 -63.51 -33.83 76.45 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -74.54 -51.93 13.29 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.365 179.959 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 71.0 m-20 -62.27 -35.45 79.03 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.415 -179.996 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -63.37 -40.08 96.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.399 -179.941 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.4 m -61.66 -33.37 73.85 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.543 ' CB ' HD22 ' A' ' 13' ' ' LEU . 96.3 m-70 -79.87 -33.4 40.08 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.414 179.879 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.0 tp60 -68.61 -42.98 77.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.467 -179.933 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 60.0 mt-30 -68.33 -50.9 50.16 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.457 -179.974 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -59.55 -39.37 83.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.581 . . . . 0.0 110.456 -179.981 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -64.01 -75.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.942 179.777 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.6 m-20 -45.67 -29.77 1.35 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.223 -0.899 . . . . 0.0 111.933 -178.338 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -74.58 -38.09 62.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.303 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 23.0 mt -62.47 -44.68 95.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.329 179.877 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 39.8 mtmt -64.09 -32.78 74.47 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.378 179.966 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -62.28 -40.4 96.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.396 179.955 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -76.83 -38.26 54.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.254 179.87 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 40.4 m-20 -67.76 -34.72 77.36 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.296 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.61 -43.23 56.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.2 mt -60.93 -41.01 95.41 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.819 ' O ' HG23 ' B' ' 31' ' ' VAL . 79.4 mt -65.47 -56.83 10.26 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.41 179.884 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.85 -44.3 90.95 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -54.88 -30.39 57.94 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.887 -179.863 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -90.35 -32.78 16.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.311 179.821 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.885 HG22 HD21 ' A' ' 31' ' ' LEU . 48.6 t -72.0 -31.9 42.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.937 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.35 -26.8 66.88 Favored 'General case' 0 CA--C 1.531 0.239 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.872 -179.756 . . . . . . . . 2 2 . 1 . 038 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.67 -51.73 4.19 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.428 -179.873 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 9.6 mt -81.78 92.28 6.63 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.413 -179.944 . . . . . . . . 1 1 . 1 . 038 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.306 0 O-C-N 119.902 -1.749 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 95.6 m -134.51 32.86 3.31 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.995 0.426 . . . . 0.0 110.43 . . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.98 38.39 1.7 Allowed Glycine 0 CA--C 1.525 0.671 0 N-CA-C 110.815 -0.914 . . . . 0.0 110.815 179.956 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 62.07 62.26 5.85 Favored Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.723 -0.951 . . . . 0.0 110.723 179.963 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 6' ' ' VAL . . . . . 0.476 HG13 ' HG2' ' B' ' 6' ' ' MET . 21.6 t -68.88 -32.94 56.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.078 0.466 . . . . 0.0 110.331 179.898 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 tp60 -68.84 -32.58 72.36 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.479 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.61 -52.26 47.18 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.347 -179.945 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -61.51 -32.77 72.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.383 179.979 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -81.06 -30.81 34.68 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.575 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mm100 -59.55 -34.02 72.14 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.677 -179.889 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 pttp -88.36 -26.4 22.23 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.925 -0.579 . . . . 0.0 111.0 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.798 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.8 mt -80.8 -39.55 26.53 Favored 'General case' 0 N--CA 1.462 0.135 0 CA-C-O 121.096 0.474 . . . . 0.0 110.568 -179.9 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 83.8 mt -74.56 -34.28 34.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.22 -179.975 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 27.4 m -71.48 -43.81 65.89 Favored 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.937 -179.086 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.523 ' HG3' HD11 ' B' ' 17' ' ' ILE . 15.5 pt-20 -67.95 -45.23 74.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.158 -179.487 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.3 -31.19 72.2 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.023 0.439 . . . . 0.0 110.573 -179.938 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -63.25 -38.33 90.73 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.191 179.79 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.418 ' HA ' HD13 ' A' ' 19' ' ' LEU . 2.7 mm? -64.47 -49.83 69.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.106 179.871 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -62.25 -33.14 74.04 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.313 179.935 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.27 -35.97 80.63 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.254 179.81 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.5 mtpp -68.0 -33.89 75.48 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.158 179.85 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.8 ttt180 -79.79 -34.75 39.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.388 179.849 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -62.27 -46.03 90.64 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.328 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.0 mt-10 -66.49 -37.57 85.36 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.344 179.998 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -61.2 -49.45 77.13 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.566 -179.893 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 58.9 mt -61.94 -52.31 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.4 179.967 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.9 tttt -62.12 -33.36 74.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.394 179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.0 m170 -61.61 -43.5 98.74 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.418 -179.954 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 81.5 mttt -62.75 -31.7 72.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -79.92 -57.19 3.77 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.697 -179.765 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -61.1 -18.57 58.63 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.855 -0.612 . . . . 0.0 111.294 -179.868 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -97.07 38.31 1.25 Allowed 'General case' 0 CA--C 1.529 0.161 0 CA-C-O 121.143 0.497 . . . . 0.0 110.743 -179.757 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt 60.57 34.74 20.2 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.544 179.774 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.413 0 O-C-N 119.798 -1.814 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.101 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 20.8 m -117.81 120.92 39.38 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.134 0.492 . . . . 0.0 110.409 . . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -129.84 111.23 1.14 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.736 -0.946 . . . . 0.0 110.736 -179.962 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 157.78 -37.19 0.54 Allowed Glycine 0 CA--C 1.524 0.655 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.977 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 6' ' ' MET . . . . . 0.476 ' HG2' HG13 ' A' ' 6' ' ' VAL . 8.4 tmm? -63.45 -32.52 73.98 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.06 0.457 . . . . 0.0 110.508 -179.953 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 15.3 ttt180 -72.56 -58.17 3.58 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.596 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 7.8 ptp180 -60.72 -31.26 70.56 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.626 -179.878 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -71.61 -49.55 39.24 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.421 -179.947 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.1 m-80 -63.81 -34.05 77.05 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.414 -179.974 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -65.66 -32.85 74.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.386 -179.933 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 20.9 m -70.4 -34.65 72.79 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.445 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.798 ' HB3' HD22 ' A' ' 13' ' ' LEU . 67.3 m-70 -67.53 -35.41 79.04 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.457 -179.957 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.1 tt0 -65.15 -47.47 76.94 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.443 -179.958 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -64.26 -39.91 94.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.467 179.996 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.78 -39.21 84.14 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.947 -0.569 . . . . 0.0 110.52 179.945 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.524 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.9 mm -62.65 -75.88 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.361 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.902 179.72 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.524 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.1 -29.81 1.66 Allowed 'General case' 0 CA--C 1.535 0.366 0 CA-C-N 115.321 -0.854 . . . . 0.0 111.714 -178.289 . . . . . . . . 3 3 . 1 . 039 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.85 -38.91 66.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.195 179.752 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 31.1 mt -63.89 -36.51 84.18 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.229 179.803 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 15.8 mtpt -71.19 -32.36 68.76 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.469 -179.972 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.72 -54.67 39.47 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.582 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -65.17 -44.44 88.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.411 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -63.52 -32.84 74.41 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.457 -179.914 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.86 -35.0 62.35 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.505 -179.964 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.7 mt -80.65 -37.99 29.95 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.508 -179.973 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.829 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.0 mt -62.37 -54.77 35.58 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.444 179.986 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -58.71 -43.66 90.14 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.575 179.955 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -55.89 -31.71 63.08 Favored 'General case' 0 N--CA 1.464 0.229 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.72 179.97 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 30' ' ' GLN . . . . . 0.408 ' O ' HD23 ' B' ' 34' ' ' LEU . 0.3 OUTLIER -88.88 -43.13 11.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.015 179.615 . . . . . . . . 3 3 . 1 . 039 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.829 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -61.62 -32.03 52.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.661 -0.699 . . . . 0.0 110.263 179.722 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 24.4 ttt180 -73.23 -25.79 60.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.998 -179.873 . . . . . . . . 1 1 . 1 . 039 nuclear build full ' B' B ' 33' ' ' ALA . . . . . 0.783 ' O ' HD22 ' B' ' 34' ' ' LEU . . . -96.9 26.98 4.23 Favored 'General case' 0 C--O 1.233 0.185 0 CA-C-N 116.365 -0.379 . . . . 0.0 111.083 -179.708 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.783 HD22 ' O ' ' B' ' 33' ' ' ALA . 2.6 mm? -131.13 81.85 2.01 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 120.882 0.372 . . . . 0.0 110.256 179.798 . . . . . . . . 2 2 . 1 . 039 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.326 0 O-C-N 119.886 -1.759 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear build full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.062 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 84.1 m -93.69 -60.95 1.64 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.202 0.525 . . . . 0.0 110.471 . . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.45 -97.49 0.2 Allowed Glycine 0 CA--C 1.524 0.616 0 N-CA-C 110.742 -0.943 . . . . 0.0 110.742 179.999 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -128.6 33.04 3.21 Favored Glycine 0 CA--C 1.523 0.587 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.996 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -71.86 -34.35 51.05 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.025 0.44 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.0 tm0? -64.74 -42.47 95.16 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.427 179.997 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.0 -40.7 96.96 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.42 179.954 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 34.5 mt-10 -66.91 -44.27 81.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.492 -179.964 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.502 ' O ' HD12 ' A' ' 14' ' ' ILE . 16.4 mt-10 -68.49 -32.95 73.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.378 -179.959 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -61.65 -32.78 72.96 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.471 -179.934 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 45.0 mtmt -90.31 -38.72 13.18 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.479 179.929 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.708 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.0 mt -62.19 -32.39 73.02 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.468 -179.881 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 14' ' ' ILE . . . . . 0.502 HD12 ' O ' ' A' ' 10' ' ' GLU . 24.9 mt -83.97 -52.09 13.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.349 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 33.8 t -58.27 -39.67 79.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.998 -0.546 . . . . 0.0 110.824 -179.556 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 16' ' ' GLU . . . . . 0.766 ' OE2' HD12 ' A' ' 20' ' ' LEU . 1.4 tm-20 -70.99 -34.62 71.56 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.346 179.976 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.408 ' CA ' HD11 ' B' ' 17' ' ' ILE . 30.9 tt0 -69.94 -41.15 74.97 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.456 179.906 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.6 t70 -62.14 -35.47 78.87 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.12 -54.71 37.33 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.124 179.702 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 20' ' ' LEU . . . . . 0.766 HD12 ' OE2' ' A' ' 16' ' ' GLU . 5.3 mt -64.96 -27.14 68.64 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.723 -0.671 . . . . 0.0 110.446 179.592 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.46 -51.58 67.91 Favored 'General case' 0 N--CA 1.463 0.221 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.762 -179.917 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 55.3 mttt -69.89 -31.71 69.65 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.43 -46.65 89.22 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.477 179.995 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 -64.75 -31.67 73.0 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.413 -179.968 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 4.1 tt0 -60.7 -41.3 94.94 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.494 179.988 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -66.55 -48.73 68.73 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.268 179.882 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.8 mt -64.23 -35.37 80.6 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.283 179.88 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 31.8 tttm -75.65 -31.61 59.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.478 179.885 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 10.3 m-70 -61.36 -33.01 72.94 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.41 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 50.1 mttt -77.66 -54.41 6.41 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 tt -60.97 -46.89 88.91 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.458 179.955 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -59.87 -30.39 68.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.735 -179.951 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.0 tp-100 -60.2 -32.66 71.3 Favored 'General case' 0 N--CA 1.464 0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.61 179.955 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.4 mt 61.42 -81.07 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.154 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.574 179.931 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.287 0 O-C-N 119.752 -1.842 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear build full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.081 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear build full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 8.0 t 60.6 91.06 0.06 Allowed 'General case' 0 C--N 1.331 -0.196 0 CA-C-O 121.102 0.477 . . . . 0.0 110.508 . . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.87 178.56 6.58 Favored Glycine 0 CA--C 1.523 0.591 0 N-CA-C 110.733 -0.947 . . . . 0.0 110.733 179.997 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -104.64 32.31 7.66 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 110.749 -0.94 . . . . 0.0 110.749 179.941 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.7 mtt 60.42 -178.28 0.1 Allowed 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 121.174 0.511 . . . . 0.0 110.565 179.87 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 22.6 mtm180 -64.27 -28.63 69.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.732 -179.961 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.4 mmt85 -58.8 -53.64 56.04 Favored 'General case' 0 N--CA 1.462 0.174 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.782 -179.848 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tptp -62.29 -34.01 75.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.509 -179.996 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -73.28 -33.76 65.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.498 179.969 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 34.5 t70 -65.35 -45.22 85.07 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 p -62.37 -33.12 74.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.441 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 13' ' ' HIS . . . . . 0.708 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.0 m80 -62.82 -49.38 75.17 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.455 -179.955 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -62.09 -45.38 93.77 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.584 -179.886 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -65.84 -51.65 57.14 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.6 -179.859 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.3 t0 -58.73 -42.75 89.51 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.558 -179.916 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 17' ' ' ILE . . . . . 0.541 HD12 ' OE1' ' A' ' 16' ' ' GLU . 8.0 mm -62.06 -75.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.059 179.84 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 18' ' ' ASP . . . . . 0.534 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -45.33 -29.77 1.13 Allowed 'General case' 0 CA--C 1.533 0.324 0 CA-C-N 115.244 -0.889 . . . . 0.0 112.022 -178.251 . . . . . . . . 3 3 . 1 . 040 nuclear build full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -74.25 -38.4 63.5 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.262 179.892 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -63.98 -40.25 95.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.424 179.96 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 21' ' ' LYS . . . . . 0.552 ' HE2' HD11 ' A' ' 20' ' ' LEU . 20.0 mmtt -64.67 -45.02 88.49 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.408 179.99 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 7.6 ttm-85 -63.78 -32.06 73.44 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.545 179.97 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 23' ' ' GLN . . . . . 0.425 ' C ' HD12 ' B' ' 27' ' ' LEU . 12.5 mm-40 -81.06 -51.97 7.91 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.587 -179.862 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -62.44 -33.0 73.95 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.643 -179.962 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.52 -47.57 66.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.584 -179.861 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -74.44 -38.96 62.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.496 -179.878 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 21.0 mt -64.42 -49.79 70.13 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.454 -179.946 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -60.11 -40.52 89.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.539 -179.957 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -51.7 61.19 Favored 'General case' 0 N--CA 1.466 0.339 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.42 -179.664 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -69.74 -29.98 67.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.649 -179.693 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 52.0 t -72.21 -35.59 53.3 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.191 0 CA-C-O 121.015 0.436 . . . . 0.0 110.077 179.786 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.4 mmm-85 -69.25 -41.81 76.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.13 -179.955 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.4 -48.64 60.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.855 -0.612 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 040 nuclear build full ' B' B ' 34' ' ' LEU . . . . . 0.448 HD12 ' N ' ' B' ' 34' ' ' LEU . 10.5 mp -91.97 -75.5 0.48 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.416 -179.92 . . . . . . . . 2 2 . 1 . 040 nuclear build full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.317 0 O-C-N 119.77 -1.831 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 . . . . . 0 C--O 1.232 0.162 0 CA-C-O 121.143 0.497 . . . . 0.0 110.522 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.46 -52.48 45.78 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.375 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -62.63 -36.92 84.35 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.409 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -71.24 -32.35 68.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.496 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.579 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.2 tt0 -61.2 -38.27 85.97 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.618 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.7 mttt -71.24 -38.21 71.96 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.477 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.1 mt -62.05 -33.51 74.53 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.449 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.579 HD12 ' HA ' ' A' ' 11' ' ' GLN . 16.1 mt -75.46 -55.69 10.8 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.447 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.442 ' O ' HD23 ' A' ' 19' ' ' LEU . 53.8 p -59.53 -37.33 78.08 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.694 -179.621 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -62.98 -35.78 81.3 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.317 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -68.25 -40.62 81.88 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.401 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -62.13 -36.09 80.75 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.448 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.442 HD23 ' O ' ' A' ' 15' ' ' SER . 3.4 mm? -62.69 -44.93 94.98 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.268 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.486 HD21 ' HE3' ' B' ' 21' ' ' LYS . 3.5 mt -68.73 -33.01 73.21 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.36 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -62.34 -43.95 97.62 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mmmt -63.12 -38.37 90.92 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.437 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.9 ttt85 -68.5 -33.15 73.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.488 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 69.0 ttt-85 -62.35 -54.28 42.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.505 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -34.5 76.59 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.456 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -62.9 -44.34 96.36 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.466 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.8 mt -62.57 -35.17 78.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.425 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.3 tttp -72.33 -32.74 66.79 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.441 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 65.3 m-70 . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.453 -179.983 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 26.1 mttt . . . . . 0 CA--C 1.526 0.033 0 CA-C-O 121.057 0.456 . . . . 0.0 110.597 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 23.7 m-80 -61.23 -39.83 91.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.59 -179.903 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -61.65 -39.31 90.91 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.5 m -63.08 -37.11 85.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.17 179.824 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.477 ' HB3' HD22 ' A' ' 13' ' ' LEU . 93.3 m-70 -79.0 -41.51 28.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.695 -0.684 . . . . 0.0 110.309 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -61.63 -43.4 98.92 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.363 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -62.14 -53.75 50.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.358 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -60.46 -41.0 93.23 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.306 179.851 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -62.83 -74.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.546 -0.752 . . . . 0.0 109.976 179.655 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.9 m-20 -45.61 -29.78 1.32 Allowed 'General case' 0 CA--C 1.534 0.34 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.916 -178.272 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -73.91 -38.41 64.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.222 179.844 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 37.9 mt -66.26 -41.31 90.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.29 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.486 ' HE3' HD21 ' A' ' 20' ' ' LEU . 0.8 OUTLIER -62.92 -41.46 99.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.466 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.74 -35.01 76.85 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.506 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -77.75 -50.43 12.4 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.402 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.49 -37.93 85.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.627 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.59 -52.39 64.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.577 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 56.7 mt -70.01 -30.82 68.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.585 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.585 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.6 mt -60.94 -63.92 1.13 Allowed 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.023 -0.535 . . . . 0.0 110.688 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -56.57 -31.62 64.4 Favored 'General case' 0 C--O 1.232 0.147 0 CA-C-N 115.849 -0.614 . . . . 0.0 111.052 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -60.17 -32.61 71.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.453 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -86.49 -33.72 20.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.325 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.585 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.4 t -62.45 -34.44 64.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.367 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -61.16 -33.85 74.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.574 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.56 -47.31 60.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.469 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.8 mt . . . . . 0 C--N 1.331 -0.229 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.468 179.938 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 20.6 mt-30 . . . . . 0 N--CA 1.461 0.094 0 CA-C-O 121.063 0.459 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.11 -53.09 15.83 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.415 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -63.48 -35.79 81.61 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.363 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -69.86 -32.34 70.66 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.446 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.3 tt0 -61.59 -53.24 58.93 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.445 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 pttt -61.48 -31.57 71.55 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.623 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.0 mt -66.36 -36.85 83.92 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.422 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 24.8 mt -77.93 -51.14 18.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.379 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.1 t -58.96 -38.32 78.81 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.704 -179.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -71.44 -37.22 71.43 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.266 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -68.19 -36.09 79.04 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.312 179.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -62.78 -39.05 93.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.3 tp -62.74 -42.22 99.56 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.209 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -67.83 -31.9 72.06 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.449 179.786 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.2 mtp180 -61.11 -39.86 91.57 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.459 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 69.2 mttt -69.3 -33.76 73.66 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.387 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 39.5 ttt180 -70.54 -38.25 74.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.444 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -66.42 -43.81 84.71 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.384 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -63.72 -42.07 97.99 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.309 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.0 tt0 -68.25 -40.44 81.97 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.356 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.409 HD23 ' HA ' ' A' ' 27' ' ' LEU . 33.2 mt -61.98 -37.43 84.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.434 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.12 -43.07 99.64 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.476 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.44 179.935 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 27.0 mmtt . . . . . 0 C--O 1.23 0.078 0 CA-C-O 121.059 0.457 . . . . 0.0 110.477 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -65.03 -39.94 94.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.497 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -62.46 -49.28 76.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.401 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 81.7 p -62.84 -32.57 73.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.459 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.581 ' O ' HD12 ' B' ' 17' ' ' ILE . 21.9 m-70 -64.5 -46.12 84.36 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.85 -0.613 . . . . 0.0 110.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -59.77 -42.02 92.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.756 -179.861 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -62.36 -34.0 75.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -66.16 -45.69 80.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.415 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.581 HD12 ' O ' ' B' ' 13' ' ' HIS . 1.2 mp -58.86 -72.84 0.08 OUTLIER 'Isoleucine or valine' 0 N--CA 1.464 0.267 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -45.32 -29.62 1.08 Allowed 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.984 -178.217 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -77.19 -37.44 53.59 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.031 -0.532 . . . . 0.0 110.301 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.1 mt -70.39 -49.78 45.49 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.528 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.456 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 33.8 mttm -61.36 -37.89 84.98 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.64 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . 0.419 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.3 ttt180 -70.13 -40.71 74.67 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.535 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.594 ' OE1' HD12 ' B' ' 27' ' ' LEU . 1.5 tm0? -73.07 -47.72 42.13 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -64.93 -33.84 76.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.49 -179.869 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -62.0 -49.67 75.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.516 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.419 HD23 ' O ' ' B' ' 22' ' ' ARG . 3.9 mm? -62.98 -32.76 74.17 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.379 -179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.1 mt -63.92 -56.28 16.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.414 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -57.9 -44.74 86.96 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.689 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -55.79 -31.23 62.45 Favored 'General case' 0 N--CA 1.466 0.354 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.785 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -88.22 -34.98 17.58 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.115 179.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -69.61 -33.05 54.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.148 179.79 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.15 -50.4 48.14 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.89 -37.68 88.29 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.43 -179.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 51.9 mt . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.431 -179.98 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 . . . . . 0 C--O 1.232 0.133 0 CA-C-O 121.088 0.47 . . . . 0.0 110.376 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.38 -45.16 88.88 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.374 179.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -69.4 -39.62 77.82 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.341 -179.888 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.447 ' HG2' HD11 ' A' ' 14' ' ' ILE . 28.5 tt0 -64.85 -42.1 95.16 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.342 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.484 ' HA ' HD12 ' A' ' 14' ' ' ILE . 5.0 tp60 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.43 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 43.5 tttt -74.3 -39.19 63.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.501 HD13 ' CB ' ' B' ' 13' ' ' HIS . 12.4 mt -64.97 -43.79 91.49 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.33 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.484 HD12 ' HA ' ' A' ' 11' ' ' GLN . 18.8 mt -62.22 -51.61 70.35 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.361 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 p -58.95 -47.95 83.26 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.688 -179.632 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -64.16 -42.47 96.73 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.362 179.921 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -61.82 -34.85 76.67 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.399 179.816 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -61.8 -37.12 83.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.351 179.782 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.66 -48.56 78.8 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.171 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -63.14 -33.4 75.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.104 179.746 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 33.9 mtm180 -63.2 -39.03 93.47 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.249 179.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.19 -39.57 93.16 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.822 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -67.47 -33.28 74.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.3 mtm180 -63.02 -55.45 25.57 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.414 -179.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.0 mt-10 -61.42 -38.36 86.84 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.562 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -62.09 -35.79 79.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.585 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.442 HD12 ' OD1' ' B' ' 24' ' ' ASN . 4.9 mt -68.88 -58.07 4.66 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.603 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.3 ptmt -60.89 -31.39 70.88 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.9 m-70 . . . . . 0 C--N 1.33 -0.25 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.456 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.46 0.063 0 CA-C-O 121.113 0.482 . . . . 0.0 110.463 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 5.8 m-20 -64.18 -32.59 74.22 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.479 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.1 t70 -61.93 -48.87 78.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.534 179.903 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.1 p -62.13 -32.57 73.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.508 179.843 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.501 ' CB ' HD13 ' A' ' 13' ' ' LEU . 15.5 m-70 -61.81 -38.52 88.44 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.463 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -69.92 -48.0 60.23 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.456 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -62.38 -38.84 91.16 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.335 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.417 ' OD2' HD11 ' B' ' 20' ' ' LEU . 3.6 t70 -62.26 -41.79 98.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.318 179.896 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.488 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.9 mm -59.96 -71.48 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.53 0.202 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.17 179.772 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.488 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.9 m-20 -48.31 -27.93 2.82 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.166 -0.925 . . . . 0.0 111.771 -178.233 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 18.2 t70 -78.93 -26.54 43.64 Favored 'General case' 0 N--CA 1.463 0.197 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.015 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.417 HD11 ' OD2' ' B' ' 16' ' ' ASP . 41.6 mt -81.16 -41.93 21.66 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-O 121.194 0.521 . . . . 0.0 110.397 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.41 ' CG ' ' HA ' ' B' ' 18' ' ' ASP . 13.6 ptpt -69.25 -33.69 73.65 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.84 -179.697 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -77.38 -33.13 55.27 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-O 121.211 0.529 . . . . 0.0 110.506 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 66.4 tp60 -70.79 -43.97 67.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.207 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.442 ' OD1' HD12 ' A' ' 27' ' ' LEU . 29.7 m-20 -65.45 -32.58 74.27 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.374 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.07 -46.47 88.95 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.483 ' HA ' HD13 ' B' ' 26' ' ' LEU . 3.8 mm? -65.37 -40.94 94.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.284 179.893 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 31' ' ' VAL . 76.1 mt -65.06 -46.63 80.42 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.358 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.71 -43.72 90.15 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.528 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -55.74 -38.35 69.69 Favored 'General case' 0 N--CA 1.464 0.273 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.733 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 22.3 mm-40 -77.96 -34.19 51.14 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.98 179.622 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.7 t -70.14 -33.24 54.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.176 179.77 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.3 ttt85 -62.25 -46.01 90.73 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.509 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.05 -38.57 91.56 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.461 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.7 mt . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.527 179.948 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 tp60 . . . . . 0 C--O 1.232 0.139 0 CA-C-O 121.061 0.458 . . . . 0.0 110.451 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.44 -50.78 28.37 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.352 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -65.85 -36.74 84.29 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.419 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -69.35 -33.88 73.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.452 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.1 tp60 -63.51 -34.06 76.95 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.439 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 63.8 mttt -72.17 -35.79 69.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.481 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 17.0 mt -63.17 -39.17 93.88 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.402 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 57.9 mt -68.42 -54.66 20.06 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.434 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 61.2 p -59.14 -31.81 69.29 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.841 -179.642 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -66.31 -44.28 83.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.361 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 -62.69 -36.08 81.78 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.381 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -64.1 -34.25 77.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.4 179.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.7 tp -64.24 -43.97 93.28 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.403 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -72.54 -30.46 64.47 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.437 179.909 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.3 mtp85 -61.03 -51.68 68.18 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.427 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 ptpp? -62.63 -30.79 71.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.465 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -65.63 -37.92 87.93 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.388 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 mtp180 -63.75 -47.78 79.63 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.408 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -62.85 -38.1 89.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.435 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.3 tp60 -66.31 -43.04 87.38 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.423 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.63 HD12 ' OD1' ' B' ' 24' ' ' ASN . 16.2 mt -61.99 -40.31 95.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.438 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 mtpm? -63.79 -35.55 80.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.397 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 . . . . . 0 C--N 1.33 -0.24 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.357 179.924 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt . . . . . 0 C--O 1.232 0.167 0 CA-C-O 120.995 0.426 . . . . 0.0 110.492 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -71.18 -32.45 68.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.329 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 21.1 t70 -63.59 -43.4 97.06 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.365 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.1 p -64.08 -33.02 74.82 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.349 179.878 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 12.7 m-70 -62.36 -41.43 98.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.378 179.912 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.44 -39.61 67.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.526 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -64.51 -51.83 60.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.446 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -60.72 -41.48 95.34 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.443 179.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 22.0 mt -61.96 -74.2 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.016 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -33.04 2.55 Favored 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.693 -178.123 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -69.13 -39.85 78.63 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.929 -0.578 . . . . 0.0 109.916 179.655 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.8 mt -66.2 -33.31 75.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.218 179.676 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -73.53 -39.5 64.71 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.403 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.0 mmt85 -62.12 -39.8 93.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.453 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -65.38 -47.08 77.58 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.284 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.63 ' OD1' HD12 ' A' ' 27' ' ' LEU . 36.0 m-20 -63.44 -33.47 75.62 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.978 -0.556 . . . . 0.0 110.385 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.14 -53.65 50.11 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.408 HD22 ' HA ' ' B' ' 26' ' ' LEU . 0.1 OUTLIER -66.85 -33.03 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.278 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.839 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.9 mt -61.95 -52.27 64.72 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.91 -43.7 86.36 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.692 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 17.8 tt0 -55.67 -31.87 62.75 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.831 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -85.66 -33.89 21.47 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.123 179.542 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.839 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.1 t -68.73 -33.33 58.99 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.209 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.167 179.812 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 32.2 mtt180 -62.13 -41.19 98.01 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.38 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.09 -34.8 78.42 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.6 mm? . . . . . 0 C--N 1.331 -0.226 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.411 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.088 0 CA-C-O 121.108 0.48 . . . . 0.0 110.408 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.02 -42.02 24.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.469 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -63.53 -41.79 98.45 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.393 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -67.53 -35.54 79.28 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.396 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -61.89 -32.38 72.75 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.535 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.7 ttmm -75.16 -43.28 53.21 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.52 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.421 HD23 ' CD1' ' B' ' 17' ' ' ILE . 14.5 mt -61.96 -47.01 86.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.524 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.428 HG12 ' CE1' ' B' ' 13' ' ' HIS . 54.3 mt -65.17 -53.07 44.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.191 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.7 p -58.97 -31.37 68.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.806 -179.78 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -73.17 -36.73 66.66 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -72.55 -42.12 65.05 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.45 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -62.05 -41.8 98.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.427 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tp -62.71 -33.12 74.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.338 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.5 mt -68.47 -34.82 76.61 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 29.2 mtm180 -62.44 -42.57 99.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.432 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.1 ttmm -76.7 -32.53 57.94 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.502 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.07 -53.53 54.22 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.527 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.701 ' HA ' HD12 ' A' ' 27' ' ' LEU . 7.2 ptm180 -60.0 -39.85 87.21 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.628 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -62.36 -35.63 79.73 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.371 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -70.76 -32.85 70.12 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.431 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.701 HD12 ' HA ' ' A' ' 24' ' ' ARG . 74.1 mt -62.24 -43.42 98.87 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.378 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.1 mtpp -65.21 -34.22 77.85 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.362 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.0 m-70 . . . . . 0 C--N 1.33 -0.277 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.378 179.993 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.5 mttt . . . . . 0 C--O 1.231 0.101 0 CA-C-O 121.018 0.437 . . . . 0.0 110.443 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . 0.414 ' OD1' HD12 ' A' ' 13' ' ' LEU . 71.2 m-20 -67.09 -33.09 74.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -67.41 -43.97 79.94 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.467 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.8 p -63.05 -36.68 84.4 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.372 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.428 ' CE1' HG12 ' A' ' 14' ' ' ILE . 65.2 m-70 -64.13 -33.09 74.98 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -66.95 -42.97 84.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.534 -179.884 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 81.6 mt-30 -61.42 -53.33 57.9 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.457 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.6 t0 -60.61 -42.73 97.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.341 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.56 -73.78 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.183 179.813 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -29.91 1.31 Allowed 'General case' 0 CA--C 1.533 0.326 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.836 -178.198 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -73.76 -38.73 64.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.192 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -68.49 -38.33 80.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.301 179.792 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 24.8 mmtt -67.69 -37.71 82.69 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.394 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 22.2 mtt-85 -61.58 -35.88 79.08 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.525 -179.913 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -74.18 -49.59 22.88 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.475 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.506 ' HA ' HD12 ' B' ' 27' ' ' LEU . 76.2 m-20 -61.22 -32.55 72.33 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.554 -179.886 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.87 -34.78 77.35 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.522 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.34 -39.37 28.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.362 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.876 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.2 mt -63.8 -51.8 63.14 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.335 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -57.74 -44.86 86.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.714 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -55.79 -31.48 62.66 Favored 'General case' 0 N--CA 1.464 0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.789 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 -87.56 -33.56 18.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.209 179.675 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.9 t -69.84 -32.77 53.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.172 179.846 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.39 -41.25 93.88 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.384 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.85 -50.69 22.39 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.9 mp . . . . . 0 C--N 1.329 -0.292 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.476 179.985 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 . . . . . 0 N--CA 1.462 0.161 0 CA-C-O 121.034 0.445 . . . . 0.0 110.714 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.51 -44.02 22.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.38 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -65.52 -47.2 76.76 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.521 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -60.06 -34.17 73.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.599 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.73 -40.38 94.86 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 mmmt -63.72 -39.51 94.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.481 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.432 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.7 mt -61.8 -45.57 93.28 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.412 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.421 HG12 ' CE1' ' B' ' 13' ' ' HIS . 76.5 mt -64.55 -51.29 69.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.365 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.0 m -58.64 -46.91 86.08 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.801 -179.568 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.76 -33.91 76.14 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.971 -0.558 . . . . 0.0 110.305 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -75.61 -41.78 53.48 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.306 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -64.78 -32.14 73.69 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.471 179.899 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 tp -75.68 -31.97 59.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.464 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.7 mt -75.08 -44.43 47.46 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.719 -179.786 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.438 ' HA ' HD22 ' B' ' 20' ' ' LEU . 7.4 ptm180 -61.1 -33.43 73.34 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.562 -179.765 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.0 tttp -68.97 -38.9 79.64 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.263 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.6 mmm180 -70.47 -32.76 70.43 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.376 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -61.75 -56.33 20.69 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.734 -0.667 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -61.72 -35.32 77.71 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.416 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.5 tt0 -69.79 -45.8 67.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.229 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.39 -40.1 95.14 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.166 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -71.42 -32.06 67.97 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.455 179.878 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 . . . . . 0 C--N 1.331 -0.21 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.379 179.957 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttt . . . . . 0 N--CA 1.461 0.086 0 CA-C-O 120.996 0.427 . . . . 0.0 110.45 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 24.6 m-20 -61.76 -32.65 72.92 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.458 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -73.95 -37.52 64.52 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -73.39 -36.78 66.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.442 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.421 ' CE1' HG12 ' A' ' 14' ' ' ILE . 57.4 m-70 -62.19 -35.83 80.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.52 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 -69.13 -46.41 67.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.746 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -61.73 -50.25 73.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.583 -179.814 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -61.29 -44.04 97.87 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.499 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.492 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.4 mt -60.74 -72.83 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.313 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.492 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.65 -30.21 1.48 Allowed 'General case' 0 CA--C 1.533 0.305 0 CA-C-N 115.28 -0.873 . . . . 0.0 111.714 -178.076 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 36.1 t70 -72.23 -41.02 67.31 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.966 -0.561 . . . . 0.0 109.939 179.446 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.438 HD22 ' HA ' ' A' ' 21' ' ' ARG . 40.0 mt -71.13 -38.96 72.26 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.527 -0.76 . . . . 0.0 110.254 179.688 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 8.2 ttmt -62.78 -43.34 99.06 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.583 -179.861 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -61.43 -36.39 80.23 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.677 -179.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -78.6 -49.22 13.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.466 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -61.59 -32.37 72.48 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.87 -49.07 61.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.519 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.25 -32.63 64.83 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.497 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.825 ' O ' HG23 ' B' ' 31' ' ' VAL . 26.3 mt -62.08 -57.7 10.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -57.59 -43.08 84.35 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.637 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 20.6 tm0? -55.76 -29.38 59.5 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.912 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 54.4 mt-30 -94.69 -38.02 11.02 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.295 179.77 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.825 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.2 t -66.5 -32.72 59.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.221 179.782 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -32.55 71.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.552 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.42 -42.75 43.1 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.431 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.476 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.325 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 C--O 1.232 0.141 0 CA-C-O 121.118 0.485 . . . . 0.0 110.428 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.48 -46.91 52.65 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.501 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -65.38 -33.08 75.12 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.481 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -62.3 -44.52 96.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.41 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 6.6 mm100 -65.01 -33.27 75.65 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.489 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.5 ttmt -71.8 -40.1 69.42 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.463 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.727 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.6 mt -61.56 -38.31 87.03 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.529 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 55.9 mt -74.47 -53.56 16.69 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.378 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.6 t -59.02 -32.5 69.79 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.826 -179.549 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -70.74 -42.37 70.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.37 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -62.78 -36.87 84.52 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.384 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 33.5 t70 -62.7 -38.61 91.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.861 -0.608 . . . . 0.0 110.319 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -62.38 -34.25 76.34 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.407 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.549 HD23 HD22 ' B' ' 24' ' ' ASN . 2.9 mt -79.44 -32.75 42.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.416 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.0 mtp180 -63.44 -38.58 91.68 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.473 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -76.74 -26.2 54.34 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.842 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 25.3 tpt180 -77.8 -42.57 33.39 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.734 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -64.5 -38.94 92.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.87 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -69.2 -32.95 72.56 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.053 0.454 . . . . 0.0 110.36 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -75.03 -36.04 61.9 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.212 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.15 -38.06 81.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.38 179.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.1 ttpp -64.53 -34.89 79.29 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.338 179.796 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.3 m-70 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.509 179.889 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.1 ttmt . . . . . 0 C--O 1.231 0.112 0 CA-C-O 121.058 0.456 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -63.44 -40.81 98.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.428 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.89 -33.84 76.15 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.372 -179.906 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.5 m -73.3 -32.9 64.9 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.561 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.727 ' HB3' HD22 ' A' ' 13' ' ' LEU . 82.5 m-70 -71.04 -32.47 69.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.548 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 30.7 tt0 -68.01 -52.17 38.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.2 tp60 -61.7 -42.59 99.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.386 -179.867 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.418 ' OD1' HD11 ' B' ' 20' ' ' LEU . 5.6 t0 -62.33 -42.64 99.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.355 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.61 HD11 HD23 ' A' ' 13' ' ' LEU . 14.7 mt -58.81 -69.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.34 179.909 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.466 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.85 -29.43 1.36 Allowed 'General case' 0 CA--C 1.535 0.367 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.916 -178.167 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -77.05 -36.97 55.57 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.327 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.418 HD11 ' OD1' ' B' ' 16' ' ' ASP . 13.4 mt -77.15 -34.21 56.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.48 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -46.23 42.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.659 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.3 ttt180 -61.27 -37.86 84.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.697 -179.774 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.466 ' O ' HD12 ' B' ' 27' ' ' LEU . 47.3 tp60 -65.78 -47.94 73.47 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.428 -179.882 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.549 HD22 HD23 ' A' ' 20' ' ' LEU . 60.1 m-20 -72.92 -30.09 63.63 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.788 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -63.23 1.37 Allowed 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.742 -179.753 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.5 pp -60.7 -31.33 70.61 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.741 -179.82 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.815 ' O ' HG23 ' B' ' 31' ' ' VAL . 37.4 mt -70.43 -53.69 15.4 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.515 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.6 -44.52 85.49 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.666 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.26 -31.44 63.58 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.793 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -87.33 -33.95 19.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.207 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.815 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.5 t -71.55 -32.82 47.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.225 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -45.2 85.12 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.414 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.18 -51.67 66.89 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.403 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.3 mp . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.458 -179.989 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 . . . . . 0 CA--C 1.527 0.08 0 CA-C-O 121.045 0.45 . . . . 0.0 110.553 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 -50.17 8.59 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.508 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -61.97 -37.19 83.82 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.433 -179.853 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -70.36 -32.68 70.47 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.572 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.403 ' HA ' HD12 ' A' ' 14' ' ' ILE . 29.6 tt0 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.486 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -75.58 -37.61 59.78 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.423 HD22 ' HB3' ' B' ' 13' ' ' HIS . 35.2 mt -63.53 -41.74 98.46 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.539 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.403 HD12 ' HA ' ' A' ' 11' ' ' GLN . 27.2 mt -64.3 -52.33 57.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.422 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.0 p -58.9 -39.76 82.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.834 -179.635 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -70.71 -50.88 31.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.36 179.855 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -62.12 -34.63 76.71 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.36 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -60.34 -38.59 84.25 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.52 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.4 tt -65.9 -37.33 85.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.358 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.463 HD23 ' HA ' ' A' ' 20' ' ' LEU . 15.5 mt -73.32 -31.68 64.13 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.561 179.886 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.2 mtm105 -61.85 -50.85 70.59 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.483 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.6 pttt -62.03 -31.31 71.69 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.409 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.471 ' NE ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -68.82 -45.77 70.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.331 179.861 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.486 ' NE ' HD23 ' B' ' 20' ' ' LEU . 32.8 ttp180 -69.73 -31.08 68.86 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -60.19 -40.68 90.86 Favored 'General case' 0 N--CA 1.462 0.128 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.8 mm-40 -67.88 -51.21 50.71 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.228 179.846 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.471 HD11 ' NE ' ' A' ' 23' ' ' ARG . 14.7 mt -62.46 -34.39 76.71 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.253 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -30.27 58.55 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.724 -0.671 . . . . 0.0 110.612 179.922 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 . . . . . 0 C--N 1.331 -0.218 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.626 -179.923 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt . . . . . 0 N--CA 1.461 0.091 0 CA-C-O 121.072 0.463 . . . . 0.0 110.473 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 21.8 m-80 -62.98 -37.12 85.84 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.368 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.35 -44.65 95.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 70.8 p -75.98 -31.95 59.23 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.444 179.868 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.423 ' HB3' HD22 ' A' ' 13' ' ' LEU . 26.0 m-70 -61.71 -56.46 19.41 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.573 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 mm-40 -61.17 -47.69 85.01 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.596 -179.881 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.4 tp60 -61.61 -50.14 73.75 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.502 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.578 ' OD2' HD11 ' B' ' 20' ' ' LEU . 19.0 t70 -60.58 -40.4 91.55 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.376 179.827 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.97 -74.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.72 . . . . 0.0 109.958 179.689 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.66 -31.02 2.62 Favored 'General case' 0 CA--C 1.532 0.276 0 CA-C-N 115.266 -0.879 . . . . 0.0 111.73 -178.386 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -75.17 -35.7 61.56 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.222 179.877 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.578 HD11 ' OD2' ' B' ' 16' ' ' ASP . 12.4 mt -62.33 -42.28 99.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.317 179.775 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.1 mttt -64.62 -38.72 91.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.579 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 39.8 mtt-85 -69.06 -37.54 78.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.542 -179.832 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 61.2 tp60 -78.04 -46.0 22.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.51 -179.846 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 11.7 m-20 -61.31 -32.48 72.34 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.547 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.03 -55.91 9.38 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.447 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.463 ' HA ' HD13 ' B' ' 26' ' ' LEU . 4.1 mm? -61.3 -32.62 72.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.423 -179.862 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 29.7 mt -62.77 -52.95 61.22 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.433 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -58.0 -45.6 86.57 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.731 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -55.02 -29.5 57.51 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -91.43 -32.51 15.6 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.325 179.782 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.4 t -71.81 -32.67 45.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.222 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 ptm180 -61.25 -27.18 68.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.868 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.9 35.11 2.11 Favored 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.206 0.527 . . . . 0.0 110.435 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.8 mt . . . . . 0 C--N 1.33 -0.255 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.351 179.972 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 . . . . . 0 N--CA 1.462 0.125 0 CA-C-O 121.086 0.47 . . . . 0.0 110.417 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.92 -48.85 74.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.422 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.7 tt0 -62.53 -33.11 74.26 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.42 179.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -63.82 -40.76 97.37 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.459 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -62.57 -33.56 75.2 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.397 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mttp -77.99 -34.18 50.97 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.471 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.704 HD23 ' CD1' ' B' ' 17' ' ' ILE . 2.9 mt -63.4 -40.38 97.06 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.6 mt -67.45 -54.97 19.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.462 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 54.4 p -58.78 -31.77 68.7 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.807 -179.635 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 30.1 tt0 -68.91 -34.3 75.17 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.429 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.3 tt0 -72.85 -35.15 67.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.436 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -62.34 -44.27 96.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.397 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.32 -39.04 91.76 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.576 HD23 HD22 ' B' ' 24' ' ' ASN . 2.2 mt -71.62 -31.57 67.03 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.406 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.3 mtp85 -60.89 -51.69 68.21 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.548 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.92 -32.97 74.37 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.352 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -69.29 -41.93 76.16 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.38 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -62.27 -36.73 82.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.469 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -69.99 -46.67 64.68 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -67.44 -41.13 85.26 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.49 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.51 HD22 ' HB3' ' B' ' 27' ' ' LEU . 34.1 mt -62.65 -42.68 99.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.514 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 ttmm -69.66 -33.6 72.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.466 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 . . . . . 0 C--N 1.328 -0.338 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.426 -180.0 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 3.4 tptt . . . . . 0 N--CA 1.462 0.129 0 CA-C-O 121.079 0.466 . . . . 0.0 110.504 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.1 m120 -60.95 -32.52 72.04 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.514 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -62.52 -39.91 95.06 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.307 179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.4 m -64.56 -33.46 75.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 -76.91 -41.48 43.39 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.427 179.895 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.7 mt-30 -64.7 -44.22 90.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.638 -179.866 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -59.75 -55.2 37.22 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.7 -179.816 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -61.09 -40.81 95.14 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.368 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.704 ' CD1' HD23 ' A' ' 13' ' ' LEU . 15.3 mt -62.23 -72.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.062 179.859 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.9 OUTLIER -45.33 -29.92 1.16 Allowed 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.192 -0.913 . . . . 0.0 111.815 -178.238 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -73.52 -40.56 63.92 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.084 179.641 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.3 mt -69.52 -44.34 71.23 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.304 179.841 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.503 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 1.7 mmmm -61.06 -35.59 77.34 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.587 -179.858 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 70.8 mtt-85 -61.58 -55.32 32.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.54 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.75 -47.47 75.17 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.474 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.576 HD22 HD23 ' A' ' 20' ' ' LEU . 2.9 m-20 -62.33 -31.19 71.78 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.657 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.8 -59.43 5.4 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.534 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.9 mp -63.86 -30.78 71.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.535 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.78 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.5 mt -61.35 -67.26 0.42 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.734 -179.864 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -59.04 -32.51 69.81 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.903 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.9 tt0 -60.74 -31.99 71.28 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.552 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -95.97 -35.82 11.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.422 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.78 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.3 t -69.04 -34.8 65.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -62.38 -33.72 75.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.48 179.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.95 -33.28 39.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.462 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.43 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.3 mm? . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.31 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 . . . . . 0 N--CA 1.461 0.119 0 CA-C-O 121.042 0.449 . . . . 0.0 110.553 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.12 -48.12 11.73 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.415 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -62.11 -42.97 99.76 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.492 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.97 -32.79 74.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -61.75 -32.86 73.14 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.414 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.9 mttp -75.84 -40.14 55.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.452 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.67 HD22 ' CB ' ' B' ' 13' ' ' HIS . 7.6 mt -60.82 -40.33 92.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.459 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 23.5 mt -67.39 -54.18 26.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.309 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 15.0 m -59.74 -31.9 70.06 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.726 -179.59 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.46 -58.06 8.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.285 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.7 -31.55 71.71 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.538 179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.4 t70 -72.73 -42.44 64.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.394 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.6 tp -62.53 -34.28 76.59 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.297 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 mt -72.69 -31.45 65.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.472 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 61.0 mtp85 -60.87 -52.52 64.73 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.465 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 mmmt -62.46 -32.95 73.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.34 179.876 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 15.1 ttt85 -71.91 -33.42 68.28 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.448 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 51.4 ttp85 -61.99 -50.22 72.93 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -65.7 -33.93 77.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.42 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -64.91 -35.33 80.81 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.37 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.6 mt -70.58 -36.5 73.62 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.418 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -74.3 -32.58 62.92 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 30.1 m-70 . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.548 179.972 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.9 mmtt . . . . . 0 N--CA 1.461 0.111 0 CA-C-O 120.994 0.426 . . . . 0.0 110.496 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.2 m-80 -62.93 -34.7 78.02 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.514 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.29 -40.23 93.59 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.476 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -62.19 -33.61 74.86 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.43 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.67 ' CB ' HD22 ' A' ' 13' ' ' LEU . 94.9 m-70 -77.81 -32.84 52.54 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.5 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -67.83 -49.65 61.07 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.551 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -60.6 -39.44 88.15 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.615 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -68.83 -42.49 77.13 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.226 0.536 . . . . 0.0 110.227 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.526 HD11 HD23 ' A' ' 13' ' ' LEU . 20.2 mt -61.59 -73.7 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.258 179.79 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -44.25 -30.3 0.78 Allowed 'General case' 0 CA--C 1.533 0.319 0 CA-C-N 115.141 -0.936 . . . . 0.0 112.072 -178.232 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -74.7 -40.41 61.37 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.306 179.822 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 48.5 mt -66.36 -44.12 84.07 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.273 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.477 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 35.4 mttm -61.33 -30.53 70.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.541 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 2.7 tmm_? -66.83 -56.17 11.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.417 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.416 ' OE1' HD11 ' B' ' 27' ' ' LEU . 3.6 tm0? -62.3 -37.42 85.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.362 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 8.4 m-20 -75.08 -29.62 60.7 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.584 -179.906 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.477 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -59.19 -57.78 11.54 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.781 -179.788 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 pp -63.19 -30.85 71.92 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.956 -0.565 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.484 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.6 mt -63.78 -66.29 0.56 Allowed 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.725 -179.862 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.33 -31.17 67.3 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.993 -179.762 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -57.81 -32.5 67.63 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.544 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -86.33 -32.93 20.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.201 179.641 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.484 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.1 t -68.55 -34.54 65.91 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.179 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.313 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.77 -32.35 71.66 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.515 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.46 -33.19 75.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.382 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.487 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.4 mm? . . . . . 0 C--N 1.33 -0.26 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.268 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 pt20 . . . . . 0 N--CA 1.462 0.16 0 CA-C-O 121.04 0.447 . . . . 0.0 110.679 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.32 40.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.486 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -62.17 -34.75 77.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.479 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.65 ' HA ' HD12 ' A' ' 13' ' ' LEU . 22.0 tt0 -68.27 -38.05 81.33 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.461 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 13.7 tt0 -61.67 -32.63 72.81 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.499 -179.875 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.63 -38.95 58.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.515 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.65 HD12 ' HA ' ' A' ' 10' ' ' GLU . 11.4 mt -60.2 -41.2 92.48 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.666 -179.812 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.3 mt -69.9 -51.46 39.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.36 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . 0.612 ' O ' HD12 ' A' ' 19' ' ' LEU . 24.8 t -58.72 -45.65 89.14 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.921 -179.453 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.34 -35.16 76.64 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.65 -36.35 78.46 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.344 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -63.14 -39.66 95.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.342 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.612 HD12 ' O ' ' A' ' 15' ' ' SER . 2.7 mp -62.14 -42.83 99.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.456 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.458 HD11 ' HG2' ' B' ' 21' ' ' LYS . 11.5 mt -67.55 -32.28 72.94 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.472 179.899 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.7 mtp180 -61.45 -48.16 82.39 Favored 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.455 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 ptpt -76.33 -29.0 57.1 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.645 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.5 ttt85 -60.89 -58.6 7.75 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.503 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.601 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -61.37 -31.8 71.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.578 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 21.0 mt-10 -61.05 -35.52 77.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.565 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -76.84 -38.28 54.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.393 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.601 HD12 ' HA ' ' A' ' 24' ' ' ARG . 28.6 mt -63.44 -39.46 94.54 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.417 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 32.8 mttt -67.07 -35.71 80.41 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.416 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.8 m-70 . . . . . 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.453 -179.987 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.2 tptt . . . . . 0 N--CA 1.461 0.095 0 CA-C-O 121.023 0.439 . . . . 0.0 110.363 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 64.6 m-80 -70.35 -32.81 70.68 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.462 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -62.22 -47.58 83.8 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.427 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.3 p -62.36 -32.85 73.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.487 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.456 ' O ' HD12 ' B' ' 17' ' ' ILE . 36.1 m-70 -65.63 -46.06 80.7 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.5 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 mm100 -59.62 -32.04 70.05 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.676 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -32.62 50.1 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.514 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.503 ' OD1' HD11 ' B' ' 20' ' ' LEU . 2.3 t70 -70.62 -47.69 58.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.632 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -60.34 -71.53 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.531 0.237 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.356 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -44.68 -29.8 0.82 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.29 -0.868 . . . . 0.0 112.112 -178.082 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.9 t70 -76.7 -38.77 53.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.121 0.486 . . . . 0.0 110.303 179.845 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.503 HD11 ' OD1' ' B' ' 16' ' ' ASP . 20.0 mt -70.3 -35.66 73.82 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.305 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.458 ' HG2' HD11 ' A' ' 20' ' ' LEU . 19.8 mmtt -72.38 -35.66 68.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.488 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.7 ttt180 -61.72 -38.13 86.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.404 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 16.9 mm100 -70.21 -42.58 72.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.368 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -70.09 -31.81 69.57 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.495 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -48.88 79.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.976 -0.557 . . . . 0.0 110.536 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -79.18 -35.31 42.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.789 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.1 mt -62.48 -55.93 22.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.408 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -57.16 -44.08 83.13 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.647 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -55.11 -31.33 61.16 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.778 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -86.43 -34.17 20.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.18 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.789 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.7 t -67.52 -33.09 60.09 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.213 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.242 179.758 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -61.85 -32.79 73.16 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.439 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.33 -51.61 19.9 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.475 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? . . . . . 0 C--N 1.331 -0.239 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.302 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 39.0 mt-30 . . . . . 0 C--O 1.231 0.114 0 CA-C-O 121.131 0.491 . . . . 0.0 110.434 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.05 -39.56 94.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.459 179.903 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -67.49 -45.47 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.477 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.417 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.2 tt0 -64.42 -43.38 94.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.447 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.2 tt0 -61.52 -32.7 72.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.426 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -81.21 -40.08 24.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.493 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.596 HD23 ' CD1' ' B' ' 17' ' ' ILE . 10.1 mt -61.62 -47.6 84.68 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.512 -179.912 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.417 HD11 ' HG2' ' A' ' 10' ' ' GLU . 50.1 mt -64.79 -52.32 55.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.388 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.0 m -59.41 -38.14 79.82 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.745 -179.669 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -70.09 -37.44 75.4 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.41 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -68.55 -35.0 76.81 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.337 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -62.21 -44.79 95.79 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.39 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.3 tp -62.0 -32.56 73.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.469 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.415 HD13 ' HB2' ' B' ' 20' ' ' LEU . 6.7 mt -70.82 -32.75 69.91 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.478 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 52.4 mtm-85 -62.43 -51.81 66.03 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -61.8 -32.82 73.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.475 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.4 ttt180 -70.88 -43.22 68.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.482 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.5 ttt-85 -69.17 -33.07 72.82 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.458 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -62.54 -37.35 85.76 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.516 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.7 mm-40 -75.17 -39.66 60.12 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.473 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 45.9 mt -62.1 -36.48 81.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -70.07 -32.29 70.31 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.467 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.8 m-70 . . . . . 0 C--N 1.332 -0.181 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.565 -179.882 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.461 0.122 0 CA-C-O 121.125 0.488 . . . . 0.0 110.413 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 29.1 m-20 -68.01 -32.94 73.68 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.379 179.887 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.2 m-20 -62.16 -46.25 89.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.769 -0.651 . . . . 0.0 110.322 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 44.1 p -62.37 -33.15 74.17 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.368 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 16.5 m-70 -64.13 -38.95 92.91 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.406 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -66.36 -39.03 88.9 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.696 -0.684 . . . . 0.0 110.608 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -60.42 -55.61 31.39 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.633 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -60.33 -40.24 89.95 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.324 179.845 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.596 ' CD1' HD23 ' A' ' 13' ' ' LEU . 16.8 mt -62.8 -74.16 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 115.755 -0.657 . . . . 0.0 109.96 179.706 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.41 -31.07 2.43 Favored 'General case' 0 CA--C 1.535 0.376 0 CA-C-N 115.235 -0.893 . . . . 0.0 111.79 -178.189 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -71.75 -36.58 70.46 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.275 179.779 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.415 ' HB2' HD13 ' A' ' 20' ' ' LEU . 36.9 mt -68.78 -47.27 66.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.344 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.3 mttm -61.77 -41.21 97.41 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.595 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -61.88 -35.01 77.07 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.459 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.18 -46.87 13.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.383 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -63.24 -41.91 99.13 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.36 -50.55 71.12 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.346 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.1 mt -66.03 -33.53 76.0 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.307 179.88 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.802 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.9 mt -64.84 -57.22 9.44 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.33 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -58.22 -43.38 87.68 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.592 179.885 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.7 tp-100 -55.58 -31.42 62.2 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.826 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -87.93 -33.85 18.33 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.152 179.703 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.802 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -71.01 -33.17 50.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.193 179.798 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmp_? -72.55 -37.44 68.27 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.353 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.72 -53.86 14.0 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.439 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.404 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.347 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 . . . . . 0 C--O 1.232 0.152 0 CA-C-O 120.958 0.409 . . . . 0.0 110.489 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.49 -42.07 53.82 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.96 -0.563 . . . . 0.0 110.428 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.83 -40.89 96.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.406 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -64.25 -33.7 76.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.296 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 tm0? -62.6 -32.78 73.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.39 -42.17 62.44 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.454 -179.916 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.5 mt -62.05 -41.25 97.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.454 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 20.2 mt -68.05 -55.19 17.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 p -59.66 -34.18 72.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.775 -179.673 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -74.59 -43.01 57.65 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.365 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -66.21 -36.8 83.99 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.428 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -63.78 -37.25 86.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.408 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.53 -44.32 96.65 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.431 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.83 -31.35 71.91 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.543 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 75.1 mtt180 -61.11 -49.54 76.87 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.548 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt -62.21 -42.63 99.48 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.406 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 -66.26 -32.58 74.08 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.501 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 35.7 ttt180 -65.0 -57.27 9.14 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.466 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 9.5 pt-20 -61.09 -31.92 71.59 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.593 -179.822 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 mm-40 -74.7 -33.03 62.34 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.451 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.98 -32.93 72.85 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.457 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.0 tmmm? -77.62 -32.81 53.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 28.5 m-70 . . . . . 0 C--N 1.33 -0.271 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.348 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 29.9 mmtt . . . . . 0 C--O 1.231 0.089 0 CA-C-O 121.167 0.508 . . . . 0.0 110.351 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.3 m-20 -66.54 -31.65 72.51 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.522 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -60.72 -56.37 22.12 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.48 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.6 t -61.64 -32.97 73.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.471 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.476 ' O ' HD12 ' B' ' 17' ' ' ILE . 18.6 m-70 -62.56 -53.85 48.57 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.482 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 20.2 tm0? -58.23 -31.11 67.05 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.847 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -70.28 -43.96 69.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.458 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -62.4 -47.31 84.68 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.535 -179.873 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.1 mp -58.72 -72.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.441 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.11 -29.17 1.42 Allowed 'General case' 0 CA--C 1.535 0.371 0 CA-C-N 115.347 -0.842 . . . . 0.0 111.854 -178.233 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.3 t70 -77.37 -36.21 53.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.134 0.492 . . . . 0.0 110.407 179.882 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -71.93 -40.21 68.9 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.519 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 10.6 mmtp -61.62 -42.97 99.64 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.493 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.6 tpp180 -62.08 -34.61 76.62 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.505 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -53.4 8.68 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.428 179.874 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.22 -32.48 72.26 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.468 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -42.88 94.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.4 tp -67.46 -47.45 70.08 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.424 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.8 mp -62.2 -48.08 81.6 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.397 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -59.14 -44.09 92.05 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.414 179.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -56.11 -33.56 65.22 Favored 'General case' 0 N--CA 1.464 0.268 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.726 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 44.0 mt-30 -83.75 -34.03 24.93 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.105 179.558 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.8 t -71.26 -33.17 49.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.636 -0.711 . . . . 0.0 110.106 179.815 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.48 -38.53 91.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.416 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.31 -37.6 74.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.434 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 mt . . . . . 0 C--N 1.329 -0.305 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.373 179.953 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 . . . . . 0 N--CA 1.462 0.141 0 CA-C-O 121.147 0.499 . . . . 0.0 110.701 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.1 -46.54 77.3 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.166 179.757 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -65.18 -38.28 90.01 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.361 179.806 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.469 ' HG2' HD11 ' A' ' 14' ' ' ILE . 10.4 tt0 -70.72 -33.16 70.56 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.3 179.905 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.1 mt-30 -61.21 -32.52 72.29 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.438 179.851 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mmtp -81.74 -32.39 31.57 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.454 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.5 mt -73.84 -48.33 31.98 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.445 -179.916 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.469 HD11 ' HG2' ' A' ' 10' ' ' GLU . 48.0 mt -62.56 -51.66 69.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.241 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 97.2 p -59.26 -32.14 69.72 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.659 -179.664 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -71.68 -45.82 60.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.341 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -67.45 -36.94 82.19 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.407 179.906 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -62.01 -36.43 81.52 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.38 179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.6 tt -66.62 -35.98 81.49 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.287 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -72.67 -32.24 65.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.425 179.871 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -61.72 -43.4 98.93 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.465 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -68.05 -33.9 75.43 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.04 -34.01 74.53 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.422 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.8 ttt-85 -69.26 -41.46 76.87 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.365 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.78 -35.75 80.82 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.418 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -67.94 -36.26 79.83 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.398 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.414 HD23 ' HA ' ' A' ' 27' ' ' LEU . 57.7 mt -64.1 -43.92 93.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.465 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 -34.66 78.73 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.47 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m-70 . . . . . 0 C--N 1.33 -0.27 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.438 -179.964 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mmtp . . . . . 0 C--O 1.232 0.139 0 CA-C-O 121.119 0.485 . . . . 0.0 110.438 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 10.9 m120 -69.63 -36.29 75.99 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.299 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -61.81 -44.25 97.22 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.509 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 p -62.01 -32.77 73.29 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.421 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 14.3 m-70 -65.24 -40.73 94.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.437 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -66.93 -36.59 82.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.655 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -61.8 -46.23 90.4 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.498 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.58 -39.03 89.7 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.259 179.896 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.532 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.1 mt -62.14 -74.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.557 -0.747 . . . . 0.0 109.964 179.676 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.532 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.5 m-20 -45.5 -29.97 1.3 Allowed 'General case' 0 CA--C 1.534 0.355 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.684 -178.306 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -73.26 -39.94 65.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.193 179.804 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 39.7 mt -64.69 -39.15 93.17 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.317 179.817 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 12.3 mttm -65.95 -32.36 73.81 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.73 -0.668 . . . . 0.0 110.469 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 46.7 ttt85 -62.19 -51.41 67.91 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -66.9 -44.42 80.84 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.425 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.55 ' HA ' HD12 ' B' ' 27' ' ' LEU . 3.1 m-20 -65.03 -33.71 76.68 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.556 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.8 -55.57 28.62 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.529 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mp -62.79 -32.11 73.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.413 -179.872 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.881 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.3 mt -61.33 -63.0 1.43 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.547 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -58.3 -44.53 88.6 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.56 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.1 tt0 -55.35 -31.85 62.07 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.884 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.8 tp-100 -86.87 -34.65 19.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.019 179.66 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.881 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.5 t -69.1 -33.23 57.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.662 -0.699 . . . . 0.0 110.136 179.82 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -32.85 73.09 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.416 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.31 -38.56 90.56 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.459 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.409 ' HA ' HD13 ' B' ' 34' ' ' LEU . 4.0 mm? . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.319 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.461 0.11 0 CA-C-O 121.065 0.46 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.25 -46.37 13.78 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.41 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -64.96 -34.22 77.9 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -76.36 -44.55 35.94 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.387 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -62.11 -34.15 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -68.7 -37.63 79.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.371 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.767 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.5 mt -62.95 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.45 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.6 mt -66.97 -56.75 12.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.265 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 49.7 m -60.53 -30.9 70.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.731 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -61.4 -58.12 9.48 Favored 'General case' 0 C--O 1.232 0.162 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.507 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -61.41 -31.6 71.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.551 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -64.6 -34.81 79.13 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.324 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.7 mt -67.0 -43.16 83.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.257 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -63.74 -33.43 75.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.297 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -62.76 -40.3 96.84 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.387 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.9 mtmt -62.64 -39.03 92.55 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.4 179.8 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 tpt180 -66.22 -32.79 74.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.432 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.6 ttt-85 -61.78 -44.17 97.4 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.439 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -70.84 -42.36 70.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.385 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 24.1 mt-30 -64.34 -35.24 80.23 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.36 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -62.56 -42.22 99.4 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 mttt -62.68 -33.59 75.38 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.372 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.6 m-70 . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.393 -179.968 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 18.1 mtpp . . . . . 0 C--O 1.23 0.074 0 CA-C-O 121.022 0.439 . . . . 0.0 110.392 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 32.2 m-80 -62.34 -33.69 75.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.455 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.24 -40.38 74.49 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.472 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.2 m -63.0 -36.51 83.79 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.767 ' HB3' HD22 ' A' ' 13' ' ' LEU . 86.8 m-70 -68.31 -32.88 73.33 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.535 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -63.54 -44.25 94.75 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.452 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -62.25 -46.75 87.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.399 179.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -61.79 -39.78 92.9 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.151 179.867 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.512 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.8 mm -61.77 -74.02 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.662 -0.699 . . . . 0.0 109.96 179.748 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.512 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.0 m-20 -46.68 -29.23 1.78 Allowed 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.129 -0.941 . . . . 0.0 111.652 -178.178 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.98 -36.9 64.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.251 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -69.55 -49.97 49.22 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.435 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.423 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 29.2 mttt -61.37 -36.54 80.52 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.532 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . 0.461 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.7 ttt-85 -62.18 -41.6 98.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.406 -179.858 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -72.75 -50.63 23.33 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.466 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -63.46 -31.87 73.16 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.546 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -66.23 0.57 Allowed 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.523 -179.915 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.461 HD23 ' O ' ' B' ' 22' ' ' ARG . 2.6 pp -60.44 -30.08 69.42 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.789 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.82 ' O ' HG23 ' B' ' 31' ' ' VAL . 14.7 mt -61.4 -56.61 18.42 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.477 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -58.3 -44.24 88.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.657 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -54.2 -30.72 50.85 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.982 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 mm100 -89.61 -33.59 16.62 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.158 179.792 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.82 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.3 t -71.01 -33.2 50.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.126 179.91 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 tpt180 -66.35 -38.72 88.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.438 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.81 -67.21 0.8 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.466 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.475 ' N ' HD12 ' B' ' 34' ' ' LEU . 10.9 mp . . . . . 0 C--N 1.331 -0.235 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.378 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 . . . . . 0 C--O 1.231 0.131 0 CA-C-O 121.048 0.451 . . . . 0.0 110.467 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.85 -46.41 88.04 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.382 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -64.58 -38.91 92.63 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.487 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -70.95 -34.35 71.37 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.38 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.411 ' HA ' HD12 ' A' ' 14' ' ' ILE . 1.5 tp-100 -62.04 -32.82 73.36 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.46 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.6 mtmm -78.65 -38.81 38.7 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.519 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.435 HD23 ' CD1' ' B' ' 17' ' ' ILE . 4.6 mt -61.62 -43.01 99.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.531 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.411 HD12 ' HA ' ' A' ' 11' ' ' GLN . 15.6 mt -63.9 -55.44 22.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.5 m -60.43 -33.68 72.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.932 -0.577 . . . . 0.0 110.648 -179.666 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -67.5 -35.98 80.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.3 tm-20 -66.82 -39.17 87.59 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.462 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -62.34 -40.24 95.73 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.51 -33.07 74.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.291 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 mt -68.66 -36.54 78.71 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 45.1 mtm180 -61.92 -37.61 85.31 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.3 mttt -77.61 -31.31 52.83 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.465 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -60.95 -57.56 12.14 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 115.967 -0.56 . . . . 0.0 110.558 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -31.5 71.28 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.626 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -62.07 -41.35 98.08 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.271 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.6 tt0 -79.37 -32.95 43.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.36 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 17.2 mt -62.88 -54.25 41.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -32.6 72.23 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.481 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 . . . . . 0 C--N 1.331 -0.209 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.338 179.913 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? . . . . . 0 C--O 1.23 0.079 0 CA-C-O 121.067 0.461 . . . . 0.0 110.381 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -66.79 -31.65 72.42 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -60.96 -46.09 92.1 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.525 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.5 p -63.47 -33.43 75.56 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.364 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.0 m-70 -66.79 -36.76 83.13 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.497 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -70.19 -33.79 72.15 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.529 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.54 -54.01 50.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.651 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.404 ' OD1' HD11 ' B' ' 20' ' ' LEU . 4.9 t70 -62.2 -41.1 98.05 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.34 179.787 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.481 HG22 ' N ' ' B' ' 18' ' ' ASP . 12.6 mt -62.14 -70.1 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.073 179.852 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.481 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.49 -37.72 5.54 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.353 -0.839 . . . . 0.0 111.707 -178.112 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -64.51 -39.05 93.05 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.306 0.574 . . . . 0.0 109.844 179.575 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.404 HD11 ' OD1' ' B' ' 16' ' ' ASP . 38.2 mt -75.57 -35.41 60.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.115 179.657 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -73.27 -38.4 65.94 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.502 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.4 mtp180 -61.71 -42.14 98.54 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.473 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.52 ' OE1' HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -68.33 -32.46 72.59 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.43 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -80.81 -31.66 35.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.516 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.86 -42.24 97.49 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.592 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.1 mt -78.56 -32.55 47.87 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.454 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.724 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.0 mt -62.53 -56.37 18.59 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.365 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.56 -31.28 70.4 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.794 -179.865 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 34.5 mt-30 -60.08 -36.19 76.84 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.489 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -84.53 -36.53 22.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.724 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.4 t -62.75 -36.07 73.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.129 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 mmt180 -66.34 -40.23 89.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.419 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.42 -33.7 67.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.394 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.2 mp . . . . . 0 C--N 1.331 -0.217 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.39 -179.946 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 . . . . . 0 N--CA 1.46 0.051 0 CA-C-O 121.146 0.498 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.54 -44.53 96.89 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.486 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -71.85 -32.93 68.01 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.375 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -71.55 -40.78 69.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.507 ' HA ' HD12 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -61.86 -32.0 72.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.394 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.3 tptt -72.19 -32.73 67.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.51 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.407 HD22 ' HB3' ' B' ' 13' ' ' HIS . 2.0 mt -72.15 -39.15 68.95 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.526 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 11' ' ' GLN . 37.8 mt -64.16 -53.01 48.82 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.286 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.0 p -59.65 -32.17 70.2 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.582 -179.777 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -64.91 -35.56 81.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.265 179.834 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 39.1 tt0 -70.27 -42.72 71.76 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.328 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.4 t0 -62.34 -39.75 94.11 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.334 179.875 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.403 HD23 ' O ' ' A' ' 19' ' ' LEU . 4.8 tt -62.79 -37.75 87.94 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.279 179.849 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.413 HD21 ' CG ' ' B' ' 21' ' ' LYS . 9.5 mt -63.05 -33.95 76.53 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.689 -0.687 . . . . 0.0 110.182 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.0 mtt85 -64.77 -37.05 86.3 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.166 179.889 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -62.4 -41.92 99.04 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.304 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.5 tpt180 -62.71 -34.99 78.3 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.282 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -62.88 -53.43 54.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.323 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -67.29 -35.79 80.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.331 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 -61.4 -39.44 90.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.426 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.5 mt -62.75 -51.31 67.65 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.354 179.784 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 42.1 tttm -62.87 -38.78 92.25 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.253 179.904 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.0 m-70 . . . . . 0 C--N 1.33 -0.265 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.508 179.896 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tttp . . . . . 0 N--CA 1.461 0.116 0 CA-C-O 121.045 0.45 . . . . 0.0 110.434 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.7 m-80 -67.6 -35.26 78.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.462 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -69.49 -37.64 77.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.3 p -69.33 -35.93 76.42 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.445 -179.887 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.407 ' HB3' HD22 ' A' ' 13' ' ' LEU . 50.4 m-70 -62.47 -35.1 78.27 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.384 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -70.41 -36.18 73.88 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.609 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -61.79 -54.45 42.09 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.552 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -61.38 -38.97 88.97 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.198 179.786 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.491 HG22 ' N ' ' B' ' 18' ' ' ASP . 15.3 mt -62.51 -72.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.888 179.669 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.491 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -47.73 -28.48 2.5 Favored 'General case' 0 CA--C 1.534 0.363 0 CA-C-N 115.128 -0.942 . . . . 0.0 111.725 -178.134 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -76.43 -31.64 57.99 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.549 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -74.13 -34.61 63.96 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.352 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.413 ' CG ' HD21 ' A' ' 20' ' ' LEU . 34.8 mttp -69.61 -47.53 63.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.548 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ptt180 -59.11 -32.09 69.51 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.626 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 55.0 tp60 -77.83 -46.45 21.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.206 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -63.22 -33.42 75.45 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.376 179.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.67 -32.92 73.09 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.401 179.883 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -37.97 68.85 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.486 179.877 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.704 ' O ' HG23 ' B' ' 31' ' ' VAL . 92.2 mt -63.6 -50.67 68.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -60.46 -31.45 70.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.679 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -59.6 -47.36 85.89 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.517 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -69.47 -33.57 73.09 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.289 179.728 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.704 HG23 ' O ' ' B' ' 27' ' ' LEU . 39.0 t -69.68 -34.31 60.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.151 179.897 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.2 ttm180 -67.5 -32.2 72.86 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.468 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.88 32.95 2.71 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.445 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 14.9 mt . . . . . 0 C--N 1.33 -0.249 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.403 179.953 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 . . . . . 0 C--O 1.23 0.071 0 CA-C-O 121.138 0.494 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.19 -45.16 20.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.461 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -62.42 -33.37 74.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.351 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.676 ' OE2' HD11 ' A' ' 14' ' ' ILE . 3.9 tt0 -78.01 -32.02 50.86 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.45 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -60.2 -35.17 74.79 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.587 -179.865 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -81.83 -29.65 32.51 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.649 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.82 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.0 mt -75.73 -43.93 44.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.391 179.904 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' OE2' ' A' ' 10' ' ' GLU . 11.1 mt -62.48 -49.96 81.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.346 179.797 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.3 t -57.52 -37.9 73.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.85 -179.541 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -65.62 -43.18 90.35 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.257 179.79 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -61.79 -39.7 92.65 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.24 179.865 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 27.6 t70 -60.97 -33.84 73.83 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.338 179.897 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.497 ' C ' HD23 ' A' ' 19' ' ' LEU . 8.9 tt -62.67 -45.16 94.09 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.751 -0.659 . . . . 0.0 110.011 179.804 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.1 mt -72.92 -33.9 66.25 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.679 -0.692 . . . . 0.0 110.196 179.688 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -64.25 -44.22 92.46 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.242 179.886 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.9 tmmm? -62.27 -34.36 76.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.389 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 54.5 ttt180 -70.37 -33.52 71.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.392 179.695 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 ttp85 -65.47 -55.52 17.48 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.369 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -61.56 -31.81 71.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.569 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.6 tt0 -66.73 -40.71 88.47 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.8 mt -65.16 -39.04 92.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.42 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.7 tmtt? -69.4 -38.86 78.15 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.806 -0.633 . . . . 0.0 110.429 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 34.3 m-70 . . . . . 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.386 -179.958 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.232 0.151 0 CA-C-O 121.006 0.431 . . . . 0.0 110.38 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -62.85 -35.23 79.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.434 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -63.19 -43.7 97.43 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.481 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 52.2 p -64.78 -33.02 75.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.82 ' HB3' HD22 ' A' ' 13' ' ' LEU . 40.7 m-70 -64.54 -36.47 84.33 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.364 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.3 mt-30 -69.79 -40.88 75.73 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.5 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -62.57 -41.86 99.2 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.521 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.2 -39.59 90.78 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -61.66 -75.03 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.782 -0.645 . . . . 0.0 109.978 179.678 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.91 -29.69 1.48 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 115.229 -0.896 . . . . 0.0 111.704 -178.381 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.83 -39.9 66.2 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.125 179.669 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.2 mt -65.93 -41.12 91.75 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.236 179.774 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -61.75 -33.39 73.98 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 -63.63 -55.14 25.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.527 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.465 HE22 HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -62.73 -43.65 98.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.403 -179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 -61.88 -34.49 76.11 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.22 -32.66 73.86 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.423 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.47 ' HA ' HD13 ' B' ' 26' ' ' LEU . 1.9 mm? -69.94 -40.23 75.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.824 ' O ' HG23 ' B' ' 31' ' ' VAL . 13.9 mt -62.49 -54.33 41.56 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -58.55 -43.99 89.51 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.622 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.2 tp-100 -54.36 -40.01 67.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.862 -179.824 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 40.7 mm-40 -75.92 -33.66 59.89 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.12 179.463 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.824 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -71.59 -32.79 46.95 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.685 -0.688 . . . . 0.0 110.211 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.71 -36.6 76.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.368 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.3 -35.52 79.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.377 -179.898 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.6 mm? . . . . . 0 C--N 1.33 -0.242 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.297 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 . . . . . 0 C--O 1.23 0.052 0 CA-C-O 121.115 0.484 . . . . 0.0 110.481 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.59 -55.09 12.76 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.464 -179.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -61.3 -31.54 71.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.704 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -61.16 -57.3 13.05 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.621 -179.854 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -61.05 -30.56 70.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.707 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -32.37 53.7 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.488 -179.897 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.716 HD22 ' HB3' ' B' ' 13' ' ' HIS . 20.6 mt -73.72 -42.51 61.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.544 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.1 mt -63.3 -51.1 75.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 41.8 t -58.08 -44.48 87.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.754 -179.443 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -67.68 -46.75 71.41 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.247 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 -62.49 -32.65 73.59 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.36 179.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -61.71 -40.14 93.98 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.389 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.0 tt -62.62 -50.96 69.16 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.185 179.784 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.546 HD21 ' HG2' ' B' ' 21' ' ' LYS . 9.9 mt -63.58 -32.63 74.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.274 179.748 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.5 mtp180 -61.72 -35.13 77.17 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.37 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -68.61 -43.67 75.91 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.388 179.744 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -44.02 82.71 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.218 179.828 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.688 ' HG3' HD23 ' B' ' 20' ' ' LEU . 0.1 OUTLIER -60.64 -35.55 76.47 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.501 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -61.5 -45.77 92.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.595 -179.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -61.16 -43.7 98.47 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.499 -179.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 48.1 mt -66.94 -32.43 73.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.551 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.4 ttmt -80.54 -32.62 36.7 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.471 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.7 m-70 . . . . . 0 C--N 1.329 -0.285 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.548 -179.879 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt . . . . . 0 C--O 1.232 0.142 0 CA-C-O 121.031 0.443 . . . . 0.0 110.383 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 13.4 m-80 -72.29 -35.9 68.81 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -62.26 -37.06 84.02 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.3 m -73.32 -30.29 63.26 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.51 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.716 ' HB3' HD22 ' A' ' 13' ' ' LEU . 21.0 m-70 -59.6 -47.68 84.64 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.626 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -65.67 -48.74 71.08 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.509 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 -61.68 -44.58 96.68 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.43 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -60.97 -39.26 88.88 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.368 179.845 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.526 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.0 mt -62.28 -75.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.037 179.708 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.526 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.82 -32.58 2.65 Favored 'General case' 0 CA--C 1.534 0.344 0 CA-C-N 115.194 -0.912 . . . . 0.0 111.784 -178.326 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.1 t70 -70.26 -37.74 74.95 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.251 179.762 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.688 HD23 ' HG3' ' A' ' 24' ' ' ARG . 12.0 mt -62.13 -60.22 3.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.413 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.546 ' HG2' HD21 ' A' ' 20' ' ' LEU . 1.7 mmtm -57.3 -31.24 65.46 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.918 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 4.0 mmm180 -63.71 -64.91 0.77 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.686 -179.754 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -27.27 66.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.07 -179.688 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -64.85 -32.79 74.65 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.032 0.444 . . . . 0.0 110.344 179.877 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.21 -47.19 37.0 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.126 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mp -69.36 -33.94 73.83 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.316 179.777 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.846 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.1 mt -62.62 -46.44 88.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.293 179.822 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.67 -44.46 85.74 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.566 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -56.58 -36.65 69.6 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.683 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -81.4 -36.34 29.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.189 179.66 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.846 HG23 ' O ' ' B' ' 27' ' ' LEU . 49.1 t -69.14 -31.88 51.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.244 179.81 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.2 tpt180 -60.71 -33.73 73.31 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.73 -179.898 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.99 -70.3 0.74 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.655 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.494 HD21 ' HA ' ' B' ' 31' ' ' VAL . 60.8 mt . . . . . 0 C--N 1.331 -0.219 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.451 -179.883 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 . . . . . 0 C--O 1.231 0.129 0 CA-C-O 121.144 0.497 . . . . 0.0 110.37 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.47 -40.7 76.96 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.371 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -74.08 -33.68 63.74 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.482 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -64.53 -50.48 67.17 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 30.5 tt0 -62.31 -32.82 73.62 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.2 tttm -67.8 -37.68 82.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.393 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.582 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.1 mt -65.05 -39.29 93.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.432 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.1 mt -67.98 -55.72 15.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.207 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.331 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.6 p -59.68 -33.25 71.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.628 -179.761 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.66 -47.69 52.6 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -66.56 -36.33 82.41 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.347 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -60.33 -31.71 70.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.671 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.74 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.2 tt -73.77 -37.09 65.11 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.439 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.2 mt -67.37 -47.56 70.03 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.396 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.6 ptm180 -60.94 -31.64 71.18 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.666 -179.884 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 28.6 tttm -64.92 -41.48 95.51 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.456 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.3 ttt85 -65.96 -32.69 74.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.452 179.892 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 11.8 ttt-85 -62.13 -41.16 97.99 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.59 -35.79 77.83 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.395 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -74.44 -35.18 63.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.404 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.473 HD13 ' HB2' ' B' ' 27' ' ' LEU . 21.7 mt -63.79 -37.31 86.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.435 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -68.6 -41.24 79.87 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.3 m-70 . . . . . 0 C--N 1.331 -0.227 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.436 179.968 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt . . . . . 0 N--CA 1.461 0.078 0 CA-C-O 121.051 0.453 . . . . 0.0 110.447 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 48.9 m-20 -61.35 -39.54 90.99 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.537 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -65.84 -53.11 44.24 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 72.2 p -66.2 -31.15 71.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.624 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -60.51 -38.04 83.08 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.56 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -72.22 -36.92 69.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.439 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -64.81 -51.12 63.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.446 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -60.45 -40.59 91.72 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.42 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.582 ' CD1' HD23 ' A' ' 13' ' ' LEU . 19.6 mt -62.21 -74.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.69 -0.686 . . . . 0.0 109.971 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.86 -29.68 1.45 Allowed 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.174 -0.921 . . . . 0.0 111.857 -178.256 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.2 t70 -73.96 -37.92 64.35 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.267 179.93 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.5 mt -66.6 -40.54 88.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.381 179.866 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.522 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 27.1 mttt -61.8 -36.53 81.37 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.452 -179.91 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 44.1 ttt180 -62.0 -53.07 60.74 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.529 -179.858 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -63.89 -51.56 63.98 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.51 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.04 -30.97 70.63 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.619 -179.877 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.29 -45.82 92.0 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.742 -179.882 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mp -73.11 -31.52 64.37 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.673 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.79 ' O ' HG23 ' B' ' 31' ' ' VAL . 94.1 mt -67.06 -58.5 4.79 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.593 -179.836 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.45 -33.36 69.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.933 -179.74 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -61.4 -32.64 72.58 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.452 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -94.34 -40.32 10.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.79 HG23 ' O ' ' B' ' 27' ' ' LEU . 40.5 t -62.25 -33.02 56.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.201 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.268 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 43.7 ttt85 -60.78 -32.05 71.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.52 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.24 -32.86 74.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.462 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.442 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.1 mm? . . . . . 0 C--N 1.33 -0.248 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.334 179.897 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 . . . . . 0 C--O 1.233 0.191 0 CA-C-O 121.033 0.444 . . . . 0.0 110.366 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.18 -34.45 49.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.46 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -74.94 -32.72 61.82 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.327 -179.944 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.532 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.5 tt0 -70.11 -46.28 65.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.536 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.6 pt20 -60.88 -31.21 70.69 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.699 -179.943 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.4 tptt -77.19 -33.69 56.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.534 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.9 mt -72.87 -42.32 63.8 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.556 -179.921 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.532 HD11 ' HG2' ' A' ' 10' ' ' GLU . 13.8 mt -64.16 -54.76 27.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.382 -179.898 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -59.31 -35.51 73.93 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.726 -179.598 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -68.02 -43.36 78.97 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.345 179.919 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -66.76 -35.9 81.18 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.346 179.844 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -66.19 -35.77 81.33 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.241 179.933 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -61.82 -44.51 96.71 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.357 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.75 -36.96 82.53 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.362 179.934 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 87.6 mtt180 -62.3 -33.22 74.25 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.363 179.886 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -64.99 -45.86 83.88 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.255 179.856 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.1 ttt85 -62.19 -36.24 81.3 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.714 -0.675 . . . . 0.0 110.298 179.9 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.585 ' NH1' HD22 ' B' ' 20' ' ' LEU . 5.1 ttm105 -63.82 -34.17 77.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.226 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.58 -35.95 82.34 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.168 179.89 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -78.38 -32.6 48.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.371 179.782 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.428 HD12 ' HA ' ' A' ' 24' ' ' ARG . 16.1 mt -62.13 -55.69 26.26 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.449 179.897 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.414 ' HE3' ' CD2' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -60.65 -29.58 69.35 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.691 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.414 ' CD2' ' HE3' ' A' ' 28' ' ' LYS . 3.1 m-70 . . . . . 0 C--N 1.333 -0.141 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.426 179.891 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 46.2 mttm . . . . . 0 N--CA 1.462 0.141 0 CA-C-O 121.129 0.49 . . . . 0.0 110.53 . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 39.0 m-80 -71.7 -30.33 65.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.657 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -60.44 -54.62 43.43 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.617 -179.86 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.3 t -60.66 -32.7 71.88 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.639 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 28.7 m-70 -64.72 -52.83 55.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.504 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -62.14 -34.43 76.36 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.591 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -60.55 -54.38 46.17 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.599 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -61.59 -40.12 93.65 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.246 179.825 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.521 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.8 mt -62.19 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.012 179.755 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.521 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.6 OUTLIER -45.02 -30.21 1.0 Allowed 'General case' 0 CA--C 1.535 0.379 0 CA-C-N 115.207 -0.906 . . . . 0.0 111.832 -178.275 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -74.47 -40.38 61.91 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.991 -0.55 . . . . 0.0 110.159 179.691 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.585 HD22 ' NH1' ' A' ' 24' ' ' ARG . 29.3 mt -65.45 -46.28 80.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.151 179.681 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.6 tptp -58.01 -36.13 72.24 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.73 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.45 -34.27 76.86 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.165 179.822 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.2 mm100 -70.63 -56.53 6.26 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.692 -0.686 . . . . 0.0 110.557 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.4 ' ND2' ' NH2' ' A' ' 24' ' ' ARG . 36.1 m-20 -61.4 -32.46 72.4 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.496 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -54.05 48.69 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.558 -179.951 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.07 -32.96 71.3 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.494 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.4 mt -67.15 -47.75 70.11 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.396 179.936 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . 0.6 ' HA ' HG12 ' B' ' 31' ' ' VAL . 3.3 tp10 -66.98 -45.93 76.15 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.399 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 38.3 tt0 -59.51 -22.33 61.48 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.745 -0.662 . . . . 0.0 111.156 -179.913 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -99.43 -46.27 5.55 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-O 120.978 0.418 . . . . 0.0 110.991 -179.659 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' B' ' 28' ' ' GLU . 2.8 p -54.67 -33.5 27.6 Favored 'Isoleucine or valine' 0 CA--C 1.538 0.494 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.426 -179.217 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 25.4 ptt180 -61.29 -31.56 71.39 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.567 -179.899 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.89 -36.35 72.71 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp . . . . . 0 C--N 1.33 -0.256 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.398 179.941 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 . . . . . 0 N--CA 1.463 0.175 0 CA-C-O 120.977 0.417 . . . . 0.0 110.538 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.07 -50.0 57.81 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -69.89 -32.9 71.48 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.441 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 tt0 -72.73 -39.3 67.02 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.88 -32.29 72.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.486 -179.948 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -78.08 -33.07 50.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' B' ' 13' ' ' HIS . 28.1 mt -73.63 -46.51 46.42 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.517 -179.884 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 35.4 mt -62.75 -51.11 76.12 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.367 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.1 m -58.73 -36.72 74.76 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.748 -179.713 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.1 -45.56 66.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.294 179.89 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 tt0 -62.4 -34.94 77.73 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.316 179.932 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -62.39 -36.66 82.99 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.349 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 mt -62.68 -49.91 73.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.212 179.864 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.5 mt -64.45 -33.03 74.93 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.325 179.851 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 53.9 mtp180 -61.98 -42.32 99.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.38 179.938 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.36 -37.03 84.11 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.38 179.902 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.3 tpt180 -69.63 -33.01 72.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.375 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 33.0 ttt180 -67.13 -46.89 72.74 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.44 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -62.06 -42.12 98.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.4 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -64.43 -44.16 92.05 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.344 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.402 HD23 ' HA ' ' A' ' 27' ' ' LEU . 35.0 mt -63.05 -36.57 84.01 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.44 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.9 ttpt -63.81 -38.28 90.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.396 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 80.3 m-70 . . . . . 0 C--N 1.331 -0.238 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.419 179.943 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 84.4 mttt . . . . . 0 C--O 1.231 0.084 0 CA-C-O 121.046 0.451 . . . . 0.0 110.478 . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.6 m-20 -61.26 -41.58 97.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.449 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.18 -48.69 78.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.288 179.929 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.4 m -63.19 -32.32 73.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.373 179.796 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.602 ' HB3' HD22 ' A' ' 13' ' ' LEU . 20.9 m-70 -61.59 -48.2 82.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.392 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 -59.36 -31.54 69.3 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.762 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -71.63 -40.9 69.44 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.462 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.446 ' OD1' HD11 ' B' ' 20' ' ' LEU . 1.9 t70 -61.51 -45.89 92.31 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.505 -179.886 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.558 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -58.91 -73.75 0.06 OUTLIER 'Isoleucine or valine' 0 CA--C 1.532 0.25 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.242 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.558 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.83 -29.39 1.34 Allowed 'General case' 0 CA--C 1.533 0.289 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.887 -178.44 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -78.59 -36.95 43.58 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.282 179.809 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.446 HD11 ' OD1' ' B' ' 16' ' ' ASP . 28.3 mt -66.02 -44.1 85.69 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.967 -0.561 . . . . 0.0 110.347 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 32.7 mttm -62.3 -48.97 77.54 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.534 -179.807 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 ttp180 -62.25 -34.62 76.88 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.516 -179.83 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 62.3 tp60 -75.84 -51.46 12.5 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.475 -179.936 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -62.32 -34.59 76.92 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.5 -179.895 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.86 -44.9 68.88 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.498 -179.922 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.584 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.5 tt -68.93 -33.18 73.32 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.508 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.768 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.7 mt -62.06 -53.04 61.14 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.529 -179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -57.19 -44.14 83.33 Favored 'General case' 0 N--CA 1.464 0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.714 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tp-100 -54.92 -31.75 60.48 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.8 179.96 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -84.3 -33.84 23.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.126 179.6 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.768 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.6 t -63.7 -35.25 72.25 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.13 179.824 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.09 -33.1 75.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.426 179.903 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.65 -56.26 5.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.487 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.4 mm? . . . . . 0 C--N 1.329 -0.307 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.408 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 pt20 . . . . . 0 CA--C 1.528 0.104 0 CA-C-O 121.05 0.452 . . . . 0.0 110.564 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.89 -41.76 28.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.987 -0.552 . . . . 0.0 110.491 179.927 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -64.74 -32.67 74.46 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.488 -179.913 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -72.05 -35.34 69.29 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.511 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -65.11 -41.5 94.84 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.466 -179.925 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 ttmm -73.92 -32.78 63.69 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.39 -179.865 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.509 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.4 mt -62.7 -46.17 89.37 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.417 -179.889 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 14.8 mt -61.99 -52.9 54.97 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.448 -179.773 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m -56.95 -30.65 64.24 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.944 -179.537 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -69.76 -57.46 5.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.331 179.909 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -61.27 -32.24 72.06 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.437 179.932 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.41 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 19.9 t70 -61.2 -35.19 76.51 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.578 -179.902 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 13.4 mt -73.61 -29.08 62.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.811 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.482 HD11 ' CG ' ' B' ' 21' ' ' LYS . 7.2 mt -81.77 -45.22 15.92 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.992 -179.675 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.41 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 13.7 ptt180 -59.3 -31.94 69.59 Favored 'General case' 0 C--O 1.233 0.212 0 CA-C-O 121.09 0.471 . . . . 0.0 110.625 -179.582 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.6 tmtp? -76.38 -34.74 58.87 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.417 0.627 . . . . 0.0 109.542 179.222 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.708 ' CD ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -60.3 -54.6 43.83 Favored 'General case' 0 C--N 1.334 -0.106 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.348 179.694 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.687 ' HA ' HD12 ' A' ' 27' ' ' LEU . 5.9 ptp180 -60.11 -27.15 66.79 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.592 179.847 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -59.79 -34.88 73.61 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 121.367 0.603 . . . . 0.0 109.587 178.927 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.1 tt0 -85.84 -35.64 20.51 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.438 -0.801 . . . . 0.0 109.909 179.106 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.708 HD11 ' CD ' ' A' ' 23' ' ' ARG . 61.7 mt -60.91 -40.8 94.52 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.016 179.473 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.0 mmtp -74.12 -32.19 63.08 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.488 -0.778 . . . . 0.0 110.267 179.934 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.9 m-70 . . . . . 0 C--N 1.331 -0.207 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.896 179.868 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.9 mttp . . . . . 0 C--O 1.23 0.068 0 CA-C-O 121.015 0.436 . . . . 0.0 110.46 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -74.06 -36.56 64.36 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.365 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.72 -49.46 74.98 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.335 179.929 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.4 t -61.68 -32.83 73.04 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.487 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.509 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.3 m-70 -61.43 -38.1 85.91 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.527 179.86 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -71.5 -44.63 64.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.242 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -62.39 -40.62 97.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.4 179.824 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -61.88 -40.81 96.68 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.255 179.674 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.479 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.0 mm -59.05 -70.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.084 179.725 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.479 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.38 -31.39 1.63 Allowed 'General case' 0 CA--C 1.533 0.322 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.728 -178.22 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.6 t0 -71.44 -41.33 69.61 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.296 0.569 . . . . 0.0 109.946 179.576 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.471 HD22 ' NE ' ' A' ' 24' ' ' ARG . 52.5 mt -70.64 -70.2 0.32 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.478 -0.783 . . . . 0.0 110.103 179.506 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.482 ' CG ' HD11 ' A' ' 20' ' ' LEU . 19.5 mttt -43.52 -29.78 0.5 Allowed 'General case' 0 N--CA 1.473 0.69 0 CA-C-N 115.778 -0.646 . . . . 0.0 112.281 -179.746 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 64.6 ttp85 -86.25 -35.29 20.07 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.983 0.421 . . . . 0.0 110.783 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 72.4 tp60 -71.2 -35.2 71.47 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.834 -179.712 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.425 ' OD1' HD12 ' A' ' 27' ' ' LEU . 20.1 m-20 -78.89 -32.68 45.94 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 121.109 0.481 . . . . 0.0 110.285 179.883 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.06 -32.88 73.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 179.862 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 mt -82.76 -35.05 26.91 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.337 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 82.7 mt -71.41 -52.99 15.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.353 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -57.61 -44.24 85.33 Favored 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 115.894 -0.593 . . . . 0.0 110.699 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 30.0 tt0 -56.84 -32.8 66.13 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.664 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . 0.591 ' OE1' HD13 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -84.88 -34.72 22.53 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.014 179.698 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -70.52 -32.9 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.14 179.68 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.3 mmt85 -63.34 -40.44 97.31 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.385 179.889 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.42 -34.48 76.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.408 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.591 HD13 ' OE1' ' B' ' 30' ' ' GLN . 7.3 mp . . . . . 0 C--N 1.33 -0.272 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.455 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.081 0.467 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.54 -42.1 68.33 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.513 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -75.83 -35.0 60.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.428 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -63.6 -53.23 54.85 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.369 -179.951 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.549 ' HA ' HD12 ' A' ' 14' ' ' ILE . 14.0 tt0 -61.48 -32.09 72.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.524 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.3 tttp -71.62 -43.09 66.8 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.494 -179.859 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' B' ' 13' ' ' HIS . 11.0 mt -61.27 -32.69 72.52 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.527 -179.847 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.549 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -75.36 -56.59 8.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.337 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.6 m -59.97 -35.32 74.74 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.694 -179.734 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -64.97 -40.03 94.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.346 179.885 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -62.43 -47.73 82.81 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.406 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -60.95 -33.12 72.69 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.388 179.908 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 9.7 tp -60.51 -33.84 73.22 Favored 'General case' 0 C--N 1.332 -0.176 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.276 179.771 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.472 HD23 HD22 ' B' ' 24' ' ' ASN . 6.2 mt -78.06 -27.11 48.59 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.597 179.634 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -60.15 -53.84 53.01 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 121.166 0.508 . . . . 0.0 110.51 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tptp -70.32 -34.34 72.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.3 ttt85 -63.29 -44.93 93.63 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.53 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.4 ttp85 -62.15 -33.28 74.19 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.436 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -66.54 -43.47 85.04 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -66.12 -33.32 75.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.426 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 27' ' ' LEU . 37.3 mt -62.5 -36.39 82.39 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.409 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.48 -32.83 70.52 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.43 -179.92 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.425 179.966 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.8 ttpt . . . . . 0 C--O 1.231 0.103 0 CA-C-O 121.084 0.469 . . . . 0.0 110.546 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.8 m-20 -69.83 -33.69 72.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.391 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -63.01 -52.73 61.8 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.394 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.5 t -61.7 -33.09 73.4 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.582 179.928 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.44 ' HB3' HD22 ' A' ' 13' ' ' LEU . 17.5 m-70 -62.45 -43.1 99.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.504 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -67.7 -32.69 73.51 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.657 -0.701 . . . . 0.0 110.472 -179.932 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 tt0 -61.65 -54.35 44.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.424 -179.893 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -61.92 -39.53 92.36 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.086 179.785 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.4 mm -62.03 -73.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.719 . . . . 0.0 109.949 179.673 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.52 -29.85 1.28 Allowed 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.167 -0.924 . . . . 0.0 111.767 -178.244 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -74.15 -39.14 63.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.287 179.818 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.2 mt -67.19 -44.98 78.26 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.46 179.907 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 26.1 mttp -61.52 -34.42 75.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.577 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 33.3 ttt85 -62.87 -42.91 99.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.438 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 13.5 mm100 -69.35 -45.89 68.33 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.475 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.472 HD22 HD23 ' A' ' 20' ' ' LEU . 36.6 m-20 -67.85 -32.3 72.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.521 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -42.84 99.35 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.46 -179.81 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 16.5 tp -70.22 -41.69 73.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.412 -179.933 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.801 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.1 mt -65.63 -54.24 30.43 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.429 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -58.56 -44.48 89.74 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.672 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.6 mm-40 -54.19 -32.13 54.82 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.88 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -85.03 -33.52 22.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.041 179.494 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.801 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.3 t -71.06 -33.29 50.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.189 179.819 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -42.71 99.33 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.518 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.84 -59.22 5.16 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.467 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.417 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.4 mm? . . . . . 0 C--N 1.33 -0.268 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.341 179.95 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.3 tm0? . . . . . 0 C--O 1.231 0.097 0 CA-C-O 121.106 0.479 . . . . 0.0 110.405 . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.53 -37.18 57.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.425 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 25.8 tt0 -67.07 -34.23 77.21 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.42 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -74.58 -44.56 50.22 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.8 tt0 -61.41 -32.49 72.44 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.46 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -72.0 -36.41 69.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.477 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.5 mt -67.81 -45.37 74.94 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.476 -179.869 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.417 HG12 ' CE1' ' B' ' 13' ' ' HIS . 72.5 mt -65.15 -52.56 51.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.292 -179.897 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.8 p -59.17 -31.33 68.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.79 -179.567 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -80.43 -34.63 35.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.415 179.933 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -76.61 -37.65 56.06 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.374 -179.919 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -67.78 -42.64 81.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.451 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 tp -62.63 -32.95 74.08 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.439 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.1 mt -68.56 -34.26 75.53 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.458 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 43.1 mtm180 -62.92 -48.41 79.05 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.441 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -63.83 -37.0 85.77 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 24.3 tpt180 -68.35 -35.91 78.45 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.421 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 15.9 ttp85 -62.23 -33.95 75.55 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.47 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -74.23 -49.79 21.81 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.462 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -65.52 -36.57 84.22 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.456 -179.91 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.493 ' HB3' HD22 ' B' ' 27' ' ' LEU . 14.1 mt -62.6 -39.86 95.1 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.492 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -69.88 -33.03 71.68 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.389 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 32.2 m-70 . . . . . 0 C--N 1.33 -0.263 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.556 179.971 . . . . . . . . 0 0 . 1 . 025 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . 0.403 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 7.9 tppt? . . . . . 0 C--O 1.232 0.164 0 CA-C-O 121.079 0.466 . . . . 0.0 110.413 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 -69.36 -34.13 74.12 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.444 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -63.56 -33.42 75.56 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.541 179.912 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.4 m -73.05 -33.02 65.44 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.348 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.417 ' CE1' HG12 ' A' ' 14' ' ' ILE . 89.4 m-70 -72.36 -33.27 67.15 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.41 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -66.57 -44.37 82.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.55 -179.929 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -62.17 -52.66 62.93 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.384 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.84 -40.02 93.85 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.325 179.801 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.495 HG22 ' N ' ' B' ' 18' ' ' ASP . 14.5 mt -61.53 -71.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.71 -0.677 . . . . 0.0 109.99 179.763 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.495 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -44.64 -30.51 0.93 Allowed 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.136 -0.938 . . . . 0.0 111.751 -178.299 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -73.59 -42.74 61.17 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.982 179.581 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -68.98 -42.94 75.88 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.187 179.688 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.474 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 14.2 tptt -62.2 -34.19 75.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.447 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.9 tpt180 -61.92 -56.19 21.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.463 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.574 ' O ' HD12 ' B' ' 27' ' ' LEU . 3.2 tt0 -63.0 -48.51 78.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.432 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.81 -33.29 73.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.566 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.474 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.12 -32.56 72.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.601 -179.936 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.464 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.12 -33.47 38.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.313 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.3 mp -70.75 -52.58 19.88 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.608 -179.875 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -59.5 -41.29 89.53 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.334 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -57.53 -31.65 66.29 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.442 -0.799 . . . . 0.0 110.721 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -90.1 -38.04 13.82 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.229 179.831 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.2 t -66.46 -38.11 81.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.183 179.882 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.6 mtp180 -65.87 -33.2 75.29 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.453 -179.918 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.66 -36.37 73.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.39 179.915 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 29.5 mt . . . . . 0 C--N 1.329 -0.301 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.378 -180.0 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 . . . . . 0 N--CA 1.461 0.08 0 CA-C-O 121.128 0.489 . . . . 0.0 110.57 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.96 -43.96 64.36 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.729 -0.668 . . . . 0.0 110.468 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -66.87 -39.73 87.62 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -65.64 -34.38 78.07 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.467 179.984 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 36.3 tt0 -64.21 -33.23 75.32 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.479 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mmtm -78.74 -37.03 42.3 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.541 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 21.5 mt -62.99 -52.37 63.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.426 HG12 ' CE1' ' B' ' 13' ' ' HIS . 75.9 mt -62.66 -47.12 94.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.438 -179.905 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 74.2 m -57.96 -54.65 44.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.909 -179.45 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.9 mt-10 -62.4 -40.5 96.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.303 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -65.91 -31.71 72.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.481 179.93 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -61.77 -43.11 99.49 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.442 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 7.5 mp -62.01 -54.35 42.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.324 179.89 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -61.74 -31.84 72.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.34 179.865 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -61.58 -43.85 98.1 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.339 179.866 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.0 ttpt -62.07 -32.72 73.28 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.323 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.3 mmm-85 -68.91 -37.91 79.23 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.362 179.888 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.402 ' NE ' HD23 ' B' ' 20' ' ' LEU . 28.4 ttp180 -80.12 -32.32 39.07 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.504 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -60.81 -43.97 97.48 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.562 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.58 -36.66 70.95 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 31.6 mt -69.56 -42.78 74.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.98 -35.81 79.61 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 . . . . . 0 C--N 1.329 -0.291 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.438 -179.975 . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.7 tptm . . . . . 0 N--CA 1.463 0.191 0 CA-C-O 121.007 0.432 . . . . 0.0 110.752 . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -70.65 -34.03 71.61 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.535 -179.83 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -68.59 -49.65 57.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.472 179.927 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 6.0 t -61.11 -33.35 73.24 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.499 -179.947 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 13.1 m-70 -61.45 -42.42 98.73 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.693 -179.89 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -65.06 -58.14 6.84 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.86 -179.538 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 pt20 -58.23 -40.09 80.81 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.058 -179.51 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . 0.598 ' OD2' HD11 ' B' ' 20' ' ' LEU . 21.8 t70 -58.15 -42.17 85.34 Favored 'General case' 0 N--CA 1.463 0.216 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.636 -179.762 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.545 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -60.92 -76.42 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.324 179.859 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.545 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -46.2 -29.42 1.57 Allowed 'General case' 0 CA--C 1.532 0.284 0 CA-C-N 115.284 -0.871 . . . . 0.0 111.842 -178.224 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -75.68 -37.02 59.9 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.28 179.938 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.598 HD11 ' OD2' ' B' ' 16' ' ' ASP . 14.0 mt -61.74 -41.28 97.46 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.47 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -66.82 -50.74 61.63 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.59 -179.911 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.0 mmm180 -62.4 -41.09 98.41 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.573 -179.904 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -68.63 -51.2 44.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.528 -179.914 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -62.7 -39.35 93.74 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.435 -179.845 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -50.5 73.45 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.702 -179.93 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.439 ' O ' HD23 ' B' ' 26' ' ' LEU . 0.9 OUTLIER -74.86 -29.7 61.11 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.679 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.5 mt -60.06 -57.07 14.4 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.654 -179.823 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -59.8 -40.92 89.98 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-O 121.298 0.57 . . . . 0.0 110.159 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.0 mt-30 -57.71 -32.24 67.19 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.393 -0.821 . . . . 0.0 110.619 180.0 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . 0.428 ' HG3' HD23 ' B' ' 34' ' ' LEU . 17.3 tp60 -88.61 -39.69 13.89 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.111 179.631 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.6 t -64.73 -33.13 61.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.162 179.887 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.62 -43.34 23.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.327 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.99 -52.01 65.74 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.476 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.1 mm? . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.369 -179.967 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 . . . . . 0 C--O 1.231 0.097 0 CA-C-O 121.107 0.479 . . . . 0.0 110.444 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.87 -40.94 65.22 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.479 179.893 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -70.51 -33.16 70.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -62.31 -53.61 52.61 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.371 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 12.2 pt20 -61.42 -30.76 70.77 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.479 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -72.94 -43.86 61.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.068 -0.514 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.425 HD22 ' HB3' ' B' ' 13' ' ' HIS . 23.9 mt -60.65 -36.8 79.58 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.537 -179.856 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 29.0 mt -72.04 -56.09 11.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.362 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.7 m -60.34 -40.44 90.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.784 -179.719 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -61.53 -32.22 72.27 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.521 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.64 -42.24 67.84 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.412 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -62.83 -39.5 94.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.414 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.8 tp -62.67 -35.83 80.92 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.407 -179.831 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.492 HD11 ' HE2' ' B' ' 21' ' ' LYS . 2.7 mt -71.24 -34.88 71.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.548 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 48.1 mtm180 -61.54 -45.0 96.02 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -69.78 -33.15 72.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.357 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 ttt85 -72.46 -37.86 68.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 52.2 ttt-85 -61.79 -34.96 76.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.389 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -74.4 -46.09 42.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.423 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -63.56 -38.55 91.57 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.455 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.3 mt -62.29 -39.82 94.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.377 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 48.3 tttt -70.16 -41.4 73.87 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.379 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 m-70 . . . . . 0 C--N 1.33 -0.245 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.439 -179.964 . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 mttt . . . . . 0 C--O 1.232 0.142 0 CA-C-O 121.074 0.464 . . . . 0.0 110.66 . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 41.8 m-20 -61.87 -33.66 74.61 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.672 -179.886 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -62.09 -53.45 55.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.495 -179.91 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 61.3 p -61.65 -31.72 71.85 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.522 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.473 ' O ' HD13 ' B' ' 17' ' ' ILE . 12.4 m-70 -61.81 -49.27 77.01 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.546 -179.922 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.4 tt0 -58.85 -32.97 69.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.788 -179.732 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -61.69 -52.81 62.77 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.546 -179.921 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.08 -42.88 99.66 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.494 -179.873 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.3 mp -61.91 -68.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.159 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 5.4 m-20 -45.6 -43.07 11.93 Favored 'General case' 0 CA--C 1.533 0.296 0 CA-C-N 115.506 -0.77 . . . . 0.0 111.875 -178.414 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . 0.403 ' HA ' ' HG2' ' B' ' 22' ' ' ARG . 5.8 t70 -61.82 -32.54 72.86 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.405 179.89 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -79.39 -35.14 41.16 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.114 179.771 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.492 ' HE2' HD11 ' A' ' 20' ' ' LEU . 40.3 mmtt -73.51 -46.33 48.5 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.734 -0.666 . . . . 0.0 110.402 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . 0.44 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.1 OUTLIER -62.5 -33.49 74.98 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.376 -179.956 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.13 -53.59 8.08 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.336 179.784 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -63.03 -32.58 73.98 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.446 179.823 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.94 -48.81 78.72 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.463 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.44 HD13 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -61.42 -39.84 92.25 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.416 -179.945 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.804 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.7 mt -68.11 -53.21 27.02 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.457 179.962 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -58.26 -44.65 88.46 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.665 -179.958 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 tp60 -54.89 -31.6 60.05 Favored 'General case' 0 N--CA 1.465 0.307 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.865 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.41 -34.13 23.58 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.055 179.598 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.804 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -64.5 -33.06 60.45 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.205 179.763 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 31.4 mmm-85 -69.01 -40.97 78.36 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.511 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -41.19 98.14 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.337 -179.999 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 . . . . . 0 C--O 1.232 0.145 0 CA-C-O 121.078 0.466 . . . . 0.0 110.474 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.45 -45.29 31.96 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -67.57 -39.53 84.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.406 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -62.18 -40.12 94.96 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.457 179.917 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.433 ' HA ' HD12 ' A' ' 14' ' ' ILE . 45.2 tt0 -62.14 -32.62 73.24 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.461 -179.937 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 tmtt? -76.57 -34.99 58.45 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.374 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 40.5 mt -65.25 -40.09 93.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.45 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.433 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -65.96 -54.68 24.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.355 179.905 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 p -59.82 -31.63 69.89 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.672 -179.727 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -62.96 -57.41 10.85 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.384 -179.962 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -61.28 -31.13 70.95 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.576 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.5 t0 -62.22 -42.24 99.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.37 179.916 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tt -63.36 -36.74 84.71 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.351 179.891 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.493 HD21 ' HG2' ' B' ' 21' ' ' LYS . 4.6 mt -64.56 -35.59 81.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.324 179.861 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.8 mtm180 -62.84 -38.51 91.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.393 179.913 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -42.77 99.64 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.456 179.908 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -68.6 -32.75 72.87 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.373 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 30.0 ttt180 -61.34 -59.72 4.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.489 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.401 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.0 mt-10 -62.82 -40.17 96.58 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.468 -179.922 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 -62.58 -37.64 86.99 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.467 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 8.8 mt -62.36 -46.54 88.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.417 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 25.9 ttpt -66.95 -34.3 77.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.461 179.906 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.401 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 24.2 m-70 . . . . . 0 C--N 1.33 -0.282 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.334 -179.923 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 11.3 mptt . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.069 0.462 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 76.4 m-20 -75.11 -32.73 61.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.419 -179.91 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -62.31 -37.07 84.16 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.383 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 43.5 p -73.84 -33.01 63.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.414 179.912 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m-70 -62.9 -50.16 71.96 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -62.01 -31.94 72.37 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.617 -179.85 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -51.42 63.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 22.5 t70 -60.92 -40.09 91.86 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.338 179.745 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.9 mt -62.36 -74.75 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.043 179.697 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.76 -29.8 1.42 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.126 -0.943 . . . . 0.0 111.878 -178.365 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -73.42 -38.62 65.49 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.196 179.825 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 27.4 mt -65.42 -40.67 93.65 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.488 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.493 ' HG2' HD21 ' A' ' 20' ' ' LEU . 36.6 mtmt -62.69 -34.15 76.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.519 179.94 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . 0.462 ' O ' HD12 ' B' ' 26' ' ' LEU . 11.5 mmt180 -62.74 -51.1 68.47 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.423 -179.921 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.452 ' OE1' HD13 ' B' ' 27' ' ' LEU . 1.4 tm0? -62.36 -50.02 73.25 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.545 -179.943 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 77.2 m-20 -64.76 -31.4 72.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.811 -0.632 . . . . 0.0 110.658 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.88 -39.29 88.68 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.566 -179.878 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.462 HD12 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -71.59 -48.57 47.36 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.437 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.9 mp -62.93 -47.18 84.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.327 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -58.39 -43.99 88.77 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.59 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.2 mt-30 -55.17 -39.58 69.7 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.672 -179.925 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -76.61 -33.83 58.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.071 179.643 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.3 t -71.63 -32.92 47.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.665 -0.698 . . . . 0.0 110.201 179.858 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.54 -42.64 78.14 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.504 179.954 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.67 -52.0 65.02 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.503 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt . . . . . 0 C--N 1.33 -0.254 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.479 179.994 . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 . . . . . 0 C--O 1.231 0.116 0 CA-C-O 121.051 0.453 . . . . 0.0 110.411 . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.71 -41.51 79.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.435 179.927 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -72.33 -40.23 67.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 26.1 tt0 -62.81 -45.38 92.88 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.423 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.431 ' HA ' HD12 ' A' ' 14' ' ' ILE . 44.9 mt-30 -61.9 -41.02 97.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.457 -179.978 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -69.17 -34.82 75.55 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.526 HD23 ' OE2' ' A' ' 16' ' ' GLU . 12.5 mt -61.69 -32.44 72.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.541 -179.953 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.431 HD12 ' HA ' ' A' ' 11' ' ' GLN . 45.6 mt -72.4 -46.65 55.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.414 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 m -58.29 -48.16 81.35 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.927 -0.579 . . . . 0.0 111.045 -179.196 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.526 ' OE2' HD23 ' A' ' 13' ' ' LEU . 11.1 pt-20 -60.65 -32.57 71.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.826 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -67.32 -34.89 78.29 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.332 179.953 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.8 t70 -71.03 -39.58 72.24 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.36 179.914 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.16 -38.79 90.39 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.336 179.925 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.43 ' HA ' HD23 ' A' ' 20' ' ' LEU . 12.8 mt -73.37 -31.6 64.03 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.353 179.901 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtp85 -60.39 -55.34 34.7 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.487 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -62.2 -31.35 71.86 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.457 179.924 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -50.28 66.85 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.351 179.891 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 64.1 ttt180 -62.08 -38.34 88.47 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.0 mt-10 -60.99 -35.86 77.93 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.943 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tm0? -64.36 -43.05 95.76 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.361 -179.93 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 89.8 mt -62.16 -37.51 85.5 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.376 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.5 -33.04 73.11 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.412 179.975 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.7 m-70 . . . . . 0 C--N 1.331 -0.233 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.288 179.874 . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 4.6 tptt . . . . . 0 C--O 1.232 0.137 0 CA-C-O 121.081 0.467 . . . . 0.0 110.532 . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.9 m-80 -62.57 -39.7 94.51 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.503 -179.982 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -62.02 -44.68 96.21 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.21 -32.71 74.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.728 -0.669 . . . . 0.0 110.367 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.451 ' HB3' HD22 ' A' ' 13' ' ' LEU . 54.8 m-70 -68.47 -52.57 30.95 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.432 -179.958 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -59.3 -30.84 68.62 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.793 179.976 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -67.11 -47.31 71.52 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.462 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -60.68 -47.46 86.14 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.642 -179.87 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.527 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -59.61 -72.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.395 -179.904 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.527 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.5 m-20 -45.36 -29.72 1.13 Allowed 'General case' 0 CA--C 1.534 0.33 0 CA-C-N 115.473 -0.785 . . . . 0.0 111.88 -178.126 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -74.91 -39.86 61.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.053 179.68 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -69.09 -37.71 78.59 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.157 179.747 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 tptm -62.95 -44.28 96.49 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.48 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.5 mtt180 -62.4 -35.52 79.48 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.456 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -78.33 -41.37 33.8 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -65.39 -33.23 75.47 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.56 179.946 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.4 -39.63 24.67 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.446 179.977 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.0 tp -71.91 -36.15 69.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 36.8 mt -65.87 -57.44 7.89 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.432 179.978 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -58.12 -44.53 87.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.71 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -55.52 -32.04 62.58 Favored 'General case' 0 N--CA 1.465 0.309 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.755 -179.949 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -86.24 -39.06 16.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.149 179.669 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -61.89 -32.68 54.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.198 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.292 179.81 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 tpt85 -73.54 -30.91 63.37 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.717 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.01 31.15 3.11 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.795 -179.916 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.332 -0.167 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.213 179.839 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.1 tt0 . . . . . 0 C--O 1.232 0.153 0 CA-C-O 121.069 0.461 . . . . 0.0 110.455 . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.22 -36.46 24.6 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.462 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.1 tt0 -68.42 -51.28 45.53 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.48 -179.993 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.457 ' HG2' HD11 ' A' ' 14' ' ' ILE . 15.9 tt0 -62.11 -32.27 72.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.427 -179.981 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -61.3 -38.52 87.13 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.512 179.927 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.9 mttm -83.33 -32.9 26.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.407 179.938 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.573 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.9 mt -65.84 -47.25 75.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.453 179.998 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.457 HD11 ' HG2' ' A' ' 10' ' ' GLU . 33.8 mt -65.27 -48.91 81.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.9 m -59.52 -41.53 90.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.702 -179.622 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.454 ' HA ' HD12 ' A' ' 19' ' ' LEU . 25.6 tt0 -74.24 -41.03 61.97 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.298 179.946 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -66.59 -37.83 85.73 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -62.56 -37.07 84.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.454 HD12 ' HA ' ' A' ' 16' ' ' GLU . 34.4 mt -61.84 -51.73 67.03 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.323 179.935 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.465 HD22 ' CA ' ' B' ' 21' ' ' LYS . 4.4 mt -68.04 -33.0 73.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.329 179.852 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.49 ' HG3' HD13 ' B' ' 20' ' ' LEU . 44.1 mtp85 -62.21 -42.32 99.19 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.355 179.898 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.1 ttmt -62.22 -46.19 90.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.515 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . 0.409 ' HD3' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -64.31 -39.85 94.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.352 179.916 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.586 ' HG3' HD23 ' B' ' 20' ' ' LEU . 1.0 OUTLIER -64.11 -32.84 74.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.351 -179.949 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -65.02 -39.65 93.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.409 179.982 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -66.46 -47.25 73.72 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.394 -179.949 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.409 HD12 ' HD3' ' A' ' 23' ' ' ARG . 3.7 mt -61.94 -33.38 74.18 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.468 -179.958 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.6 ttpt -81.67 -31.23 32.35 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.526 179.993 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.6 m-70 . . . . . 0 C--N 1.331 -0.212 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.623 -179.986 . . . . . . . . 0 0 . 1 . 030 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.4 tttp . . . . . 0 N--CA 1.462 0.128 0 CA-C-O 121.031 0.443 . . . . 0.0 110.362 . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -64.59 -46.36 83.04 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.367 -179.906 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.42 -39.62 93.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.403 179.886 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.0 p -75.95 -28.69 58.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.617 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.573 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.9 m-70 -59.58 -41.45 90.25 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.166 0.508 . . . . 0.0 110.654 -179.986 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -74.47 -48.29 28.28 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.534 -179.821 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.3 tp-100 -61.96 -45.26 94.43 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.541 -179.832 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -61.61 -44.37 97.12 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.445 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 23.0 mt -58.69 -74.07 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.332 -0.193 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.398 179.854 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.73 -29.45 1.29 Allowed 'General case' 0 CA--C 1.534 0.348 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.761 -178.253 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -74.94 -38.75 61.66 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.207 179.804 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.586 HD23 ' HG3' ' A' ' 24' ' ' ARG . 13.4 mt -68.1 -52.81 30.72 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.362 179.929 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.465 ' CA ' HD22 ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.23 -32.4 71.09 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.711 -179.813 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 6.9 tpt180 -73.7 -46.43 46.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.015 -0.538 . . . . 0.0 110.423 -179.998 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 -66.1 -32.97 74.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.384 179.933 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 53.4 m-20 -68.35 -32.69 72.97 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.579 179.913 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.11 -42.82 68.77 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.587 -179.968 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.429 ' HA ' HD12 ' B' ' 26' ' ' LEU . 13.9 tp -78.02 -43.69 28.71 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.596 -179.972 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.847 ' O ' HG23 ' B' ' 31' ' ' VAL . 73.8 mt -61.97 -54.29 43.76 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.51 -179.808 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -56.65 -44.2 81.08 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.873 -179.831 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -56.53 -30.82 63.51 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.842 -179.916 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -91.09 -35.16 14.76 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.379 179.819 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.847 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.2 t -69.87 -35.2 63.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.231 179.868 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -63.79 -33.09 74.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . 0.406 ' C ' HD22 ' B' ' 34' ' ' LEU . . . -77.82 -35.32 51.39 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.46 -179.991 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? . . . . . 0 C--N 1.33 -0.266 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.325 -179.991 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 . . . . . 0 N--CA 1.46 0.068 0 CA-C-O 121.011 0.434 . . . . 0.0 110.456 . . . . . . . . . 0 0 . 1 . 031 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.32 -48.59 27.33 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.4 179.971 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -61.98 -40.54 95.98 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 35.4 mt-10 -70.35 -31.45 68.73 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.756 -0.657 . . . . 0.0 110.579 179.892 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -60.99 -32.23 71.8 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.539 -179.924 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -78.68 -38.84 38.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.509 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.794 HD22 ' HB3' ' B' ' 13' ' ' HIS . 6.1 mt -71.76 -51.47 22.57 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.519 -179.912 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.427 HG12 ' CE1' ' B' ' 13' ' ' HIS . 77.3 mt -60.7 -44.85 98.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.53 -179.98 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.0 t -58.26 -42.35 86.24 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.991 -0.549 . . . . 0.0 110.79 -179.38 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -69.33 -48.53 61.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.31 179.839 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -61.71 -38.58 88.41 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.34 179.925 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.8 t70 -57.01 -39.61 75.07 Favored 'General case' 0 N--CA 1.464 0.244 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.675 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.5 mt -63.03 -44.87 94.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.014 179.773 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.425 HD12 ' CD1' ' B' ' 17' ' ' ILE . 9.2 mt -68.5 -31.49 70.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.652 -0.703 . . . . 0.0 110.366 179.648 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -61.13 -43.56 98.7 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.368 179.898 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.1 mmtt -64.17 -38.35 90.76 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.362 179.83 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -65.85 -42.66 90.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.446 ' HD3' HD23 ' B' ' 20' ' ' LEU . 62.3 ttp85 -71.02 -30.75 67.05 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.554 179.958 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 3.6 tp10 -59.64 -45.03 93.21 Favored 'General case' 0 N--CA 1.463 0.193 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.539 -179.906 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 39.7 mm-40 -66.15 -47.52 73.79 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.273 179.921 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.1 mt -62.98 -42.5 99.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.256 179.969 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.2 tptt -71.4 -30.19 65.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.571 179.981 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 6.4 m-70 . . . . . 0 C--O 1.233 0.209 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.452 -179.881 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 6.6 tptt . . . . . 0 C--O 1.233 0.188 0 CA-C-O 121.049 0.452 . . . . 0.0 110.533 . . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 77.5 m-20 -61.37 -42.54 98.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.544 -179.909 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -62.32 -46.82 87.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.274 179.956 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.4 m -68.09 -30.77 70.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.464 179.929 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.794 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.9 m-70 -59.76 -36.06 75.89 Favored 'General case' 0 C--O 1.232 0.164 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.57 -179.922 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -73.67 -53.07 11.26 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.521 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 35.3 mt-30 -61.57 -33.88 74.63 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.469 -179.98 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 32.0 t70 -62.16 -41.76 98.6 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.333 179.825 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -60.08 -73.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.256 179.789 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.96 -29.58 1.48 Allowed 'General case' 0 CA--C 1.534 0.35 0 CA-C-N 115.379 -0.828 . . . . 0.0 111.676 -178.375 . . . . . . . . 3 3 . 1 . 031 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -77.29 -38.43 50.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.232 179.698 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.446 HD23 ' HD3' ' A' ' 24' ' ' ARG . 18.7 mt -64.47 -43.49 94.02 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.424 179.834 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -61.31 -47.67 84.86 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.634 -179.821 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ttm-85 -61.69 -43.79 98.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.595 -179.887 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -69.73 -52.22 27.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.577 -179.749 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -61.34 -32.18 72.07 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.572 -179.829 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.2 -57.3 8.87 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.461 -179.874 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.402 HD13 ' HA ' ' B' ' 26' ' ' LEU . 2.0 mm? -68.96 -29.52 67.77 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.658 179.992 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.74 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.6 mt -59.66 -63.65 1.23 Allowed 'General case' 0 N--CA 1.462 0.166 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.804 -179.763 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -58.18 -32.26 68.05 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.932 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -61.29 -32.81 72.66 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.575 -179.992 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -91.81 -38.29 12.44 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.421 179.886 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.74 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.7 t -63.4 -34.17 65.69 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.137 -179.989 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -75.45 -37.44 60.33 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.54 -49.17 43.36 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.9 mp . . . . . 0 C--N 1.331 -0.234 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.397 -179.954 . . . . . . . . 0 0 . 1 . 032 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.6 tt0 . . . . . 0 C--O 1.231 0.109 0 CA-C-O 121.175 0.512 . . . . 0.0 110.363 . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.24 -33.55 29.2 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.525 ' O ' HD12 ' A' ' 13' ' ' LEU . 23.5 tt0 -66.95 -33.16 74.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.413 179.979 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.425 ' OE2' HD11 ' A' ' 14' ' ' ILE . 2.7 tt0 -77.91 -36.95 48.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.462 179.993 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.414 ' HA ' HD12 ' A' ' 14' ' ' ILE . 26.7 mt-30 -62.13 -32.6 73.2 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.445 179.963 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -81.37 -37.57 28.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 9' ' ' GLU . 7.4 mt -61.8 -33.99 75.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.444 179.984 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.425 HD11 ' OE2' ' A' ' 10' ' ' GLU . 12.3 mt -74.33 -55.76 11.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.269 179.953 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 81.9 p -60.34 -33.75 72.85 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.764 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.3 tt0 -71.88 -38.65 69.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.382 179.846 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -70.87 -38.7 73.11 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.341 179.857 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -60.99 -30.48 70.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.584 179.926 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.1 mt -74.46 -37.28 63.28 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.579 -179.926 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.6 mt -67.41 -47.03 71.45 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.524 -179.952 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.8 ptt180 -59.8 -30.63 69.03 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.707 179.99 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.6 tptm -70.18 -38.83 75.46 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.381 179.999 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -66.23 -32.94 74.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.468 179.997 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 23.9 ttp180 -67.82 -37.99 82.68 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.475 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -63.95 -42.81 97.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.478 179.909 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -67.46 -47.43 70.12 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.401 179.914 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.2 mt -62.97 -37.55 87.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.415 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.3 ttmm -71.26 -34.49 70.77 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.1 m-70 . . . . . 0 C--N 1.331 -0.209 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.629 180.0 . . . . . . . . 0 0 . 1 . 032 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.3 mttm . . . . . 0 N--CA 1.462 0.133 0 CA-C-O 121.04 0.448 . . . . 0.0 110.16 . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 37.3 m-20 -62.52 -33.16 74.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.39 179.891 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 20.4 t0 -70.06 -39.29 75.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.376 179.924 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m -68.09 -33.77 75.14 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 69.5 m-70 -67.42 -39.9 85.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.498 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -63.54 -40.53 97.25 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.714 -0.676 . . . . 0.0 110.459 -179.94 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -54.72 38.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.871 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -60.07 -41.2 91.87 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.349 -179.996 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.2 mt -62.19 -75.44 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.036 179.752 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.23 -30.04 1.12 Allowed 'General case' 0 CA--C 1.534 0.335 0 CA-C-N 115.176 -0.92 . . . . 0.0 111.846 -178.235 . . . . . . . . 3 3 . 1 . 032 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -73.7 -39.43 64.35 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.228 179.903 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 35.8 mt -64.32 -41.0 97.02 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.334 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -62.62 -44.32 96.58 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.427 179.998 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.0 mmm180 -61.49 -32.08 72.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.556 -179.913 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -78.89 -53.29 7.23 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.391 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 80.7 m-20 -63.21 -37.19 86.28 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.519 -179.784 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -55.41 29.91 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.428 179.982 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.722 ' O ' HD23 ' B' ' 26' ' ' LEU . 2.2 tt -65.42 -38.47 90.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.395 179.978 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.805 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.7 mt -62.8 -55.33 27.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.392 179.942 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -58.18 -43.87 87.72 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.558 179.921 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -55.65 -31.26 62.2 Favored 'General case' 0 N--CA 1.465 0.323 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.732 -179.974 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -87.36 -34.39 18.83 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.041 179.665 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.805 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.9 t -70.76 -33.05 51.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.245 179.785 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.7 ttt-85 -64.91 -39.98 94.35 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.455 179.874 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.23 -56.55 15.67 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.458 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.26 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.28 -179.994 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 . . . . . 0 N--CA 1.46 0.066 0 CA-C-O 121.115 0.484 . . . . 0.0 110.466 . . . . . . . . . 0 0 . 1 . 033 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.93 -35.03 62.19 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.446 -179.978 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.67 -43.6 65.75 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.406 179.994 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -65.36 -38.2 89.33 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.393 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -61.84 -33.61 74.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.458 179.958 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.3 tttt -80.35 -32.63 37.73 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.506 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.3 mt -75.53 -47.45 26.83 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.481 -179.938 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.7 mt -62.48 -53.89 41.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 99.0 p -58.75 -31.55 68.44 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.826 -179.611 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.1 mt-10 -72.65 -46.5 53.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.374 179.957 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -64.03 -36.7 84.87 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.47 179.941 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -62.02 -36.44 81.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.476 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tp -66.53 -32.92 74.57 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.517 179.918 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.24 -35.92 61.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 60.1 mtp85 -62.39 -41.83 98.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.494 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 tmtt? -65.2 -43.5 91.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.521 179.992 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 tpt180 -62.17 -40.94 97.71 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.572 179.983 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 16.7 ttt-85 -62.69 -33.72 75.66 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.429 179.931 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.27 -47.25 77.37 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.444 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 17.3 tt0 -69.66 -34.8 74.49 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.353 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.415 HD23 ' HA ' ' A' ' 27' ' ' LEU . 19.7 mt -62.54 -45.65 91.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.6 tttt -62.79 -35.5 80.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.427 -179.996 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.3 m-70 . . . . . 0 C--N 1.329 -0.299 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.43 179.991 . . . . . . . . 0 0 . 1 . 033 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt . . . . . 0 C--O 1.231 0.096 0 CA-C-O 121.008 0.432 . . . . 0.0 110.365 . . . . . . . . . 0 0 . 1 . 033 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 35.5 m-80 -65.31 -37.53 87.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.445 179.969 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -62.59 -46.39 88.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.364 -179.901 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 45.5 p -62.19 -32.77 73.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.439 -179.981 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.506 ' HB3' HD22 ' A' ' 13' ' ' LEU . 63.4 m-70 -70.15 -36.22 74.59 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.501 179.857 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 44.4 tt0 -71.63 -43.57 65.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.705 -0.679 . . . . 0.0 110.541 -179.899 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -53.51 55.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.541 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -60.81 -42.56 97.89 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.386 179.928 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.503 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.3 mt -61.45 -73.41 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.095 179.853 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.503 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -45.63 -32.51 2.39 Favored 'General case' 0 CA--C 1.532 0.28 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.673 -178.246 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.25 -41.14 77.34 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.958 -0.565 . . . . 0.0 109.827 179.51 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.2 mt -68.65 -35.42 77.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.0 179.511 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.437 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 21.9 ttmt -65.35 -47.73 75.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.448 -179.968 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 -62.01 -44.85 95.84 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.463 179.982 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 68.4 tp60 -65.72 -54.1 31.79 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.376 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.468 ' HA ' HD12 ' B' ' 27' ' ' LEU . 4.1 m-20 -61.91 -33.14 73.7 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.515 -179.953 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.437 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -56.71 17.16 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.508 -179.932 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tp -61.77 -32.4 72.67 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.552 -179.976 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.83 ' O ' HG23 ' B' ' 31' ' ' VAL . 47.9 mt -63.57 -59.26 4.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.425 179.974 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . 0.415 ' OE1' HD21 ' A' ' 27' ' ' LEU . 1.1 mt-10 -60.75 -38.71 86.12 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.337 0.589 . . . . 0.0 110.173 -179.961 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -55.39 -28.8 56.34 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 46.6 tt0 -94.55 -32.17 13.58 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.464 179.84 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.83 HG23 ' O ' ' B' ' 27' ' ' LEU . 34.7 t -68.76 -35.48 69.88 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.212 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.371 -179.924 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.1 ptm180 -60.84 -32.34 71.74 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.69 -179.9 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.13 -43.46 19.36 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.455 179.956 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.9 mp . . . . . 0 C--N 1.331 -0.239 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.486 179.973 . . . . . . . . 0 0 . 1 . 034 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.5 mt-30 . . . . . 0 C--O 1.233 0.196 0 CA-C-O 121.065 0.46 . . . . 0.0 110.397 . . . . . . . . . 0 0 . 1 . 034 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.29 -35.24 61.31 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.432 -179.884 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -74.6 -32.11 62.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.472 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -67.52 -47.0 71.21 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.536 -179.915 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . 0.59 ' HA ' HD12 ' A' ' 14' ' ' ILE . 11.9 pt20 -62.65 -30.12 71.14 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.78 -179.948 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp -69.9 -44.2 70.17 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.042 -0.527 . . . . 0.0 110.679 -179.845 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.1 mt -60.88 -37.36 81.9 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.663 -179.789 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.59 HD12 ' HA ' ' A' ' 11' ' ' GLN . 36.8 mt -67.51 -55.3 17.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.3 m -59.65 -31.4 69.5 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.872 -0.603 . . . . 0.0 110.635 -179.719 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -62.03 -58.63 7.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.409 179.911 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -61.33 -32.35 72.22 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.453 -179.999 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -62.47 -41.85 99.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.393 -179.958 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.422 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.0 tt -61.93 -38.22 87.62 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.361 179.933 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.97 -33.05 74.57 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.382 179.943 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtt180 -65.69 -37.94 87.86 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.414 179.999 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.99 -42.85 99.6 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.329 179.95 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.3 ttt180 -62.74 -32.38 73.49 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.363 179.761 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.464 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.66 -50.23 74.35 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.447 179.99 . . . . . . . . 3 3 . 1 . 034 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -62.93 -37.16 85.89 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.353 179.935 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -64.29 -33.77 76.6 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 179.952 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.464 HD12 ' HA ' ' A' ' 24' ' ' ARG . 24.6 mt -63.24 -46.03 88.83 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.4 mmtp -62.67 -33.33 74.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.361 179.971 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.6 m-70 . . . . . 0 C--N 1.331 -0.204 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.351 -179.972 . . . . . . . . 0 0 . 1 . 034 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.231 0.108 0 CA-C-O 121.176 0.512 . . . . 0.0 110.504 . . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . 0.401 ' OD1' HD11 ' A' ' 13' ' ' LEU . 15.7 m-80 -61.32 -37.69 84.19 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.567 -179.928 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -61.79 -53.69 52.54 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.97 -0.559 . . . . 0.0 110.415 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.7 p -62.25 -32.18 72.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.59 -179.965 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.664 ' HB3' HD22 ' A' ' 13' ' ' LEU . 31.3 m-70 -64.79 -45.26 87.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.612 -179.914 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -60.77 -30.91 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.672 -0.695 . . . . 0.0 110.717 -179.843 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 -71.76 -38.84 70.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.628 -179.83 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -59.23 -45.73 90.36 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.744 -179.769 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.0 OUTLIER -63.11 -70.86 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.093 -179.944 . . . . . . . . 3 3 . 1 . 034 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.31 -28.96 1.45 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.456 -0.793 . . . . 0.0 112.006 -178.272 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.7 t70 -75.91 -36.34 59.46 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.218 179.909 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.4 mt -73.18 -38.59 66.1 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.41 -179.957 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -62.13 -44.26 97.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.495 -179.963 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.9 tpt180 -63.52 -34.29 77.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.38 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 tm0? -73.34 -50.64 20.95 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.42 179.958 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.412 ' OD1' HD12 ' A' ' 27' ' ' LEU . 33.8 m-20 -67.55 -32.44 73.2 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.456 -179.961 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -33.65 75.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.419 -179.987 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.446 HD12 ' HA ' ' B' ' 26' ' ' LEU . 8.2 tp -74.82 -40.65 60.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.439 -179.951 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 19.2 mt -62.21 -51.34 68.16 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.504 179.962 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -58.5 -44.88 89.59 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.555 179.858 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.95 -30.85 59.8 Favored 'General case' 0 N--CA 1.466 0.341 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.776 179.934 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.3 tt0 -88.15 -33.89 18.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.127 179.679 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.3 t -70.12 -33.43 54.9 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.22 0 CA-C-N 115.686 -0.688 . . . . 0.0 110.217 179.869 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 42.9 mtp180 -65.66 -39.0 90.92 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.359 -179.989 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.68 -45.13 94.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.457 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.45 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? . . . . . 0 C--N 1.33 -0.25 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.385 179.987 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 . . . . . 0 C--O 1.231 0.101 0 CA-C-O 121.081 0.467 . . . . 0.0 110.52 . . . . . . . . . 0 0 . 1 . 035 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.26 -49.1 70.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.429 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -64.3 -33.31 75.54 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.456 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -77.07 -32.38 56.71 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.481 -179.924 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -61.64 -32.8 72.97 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.471 -179.953 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -89.42 -40.68 12.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.588 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.77 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.0 mt -59.68 -39.92 86.11 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.628 -179.947 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 61.2 mt -76.28 -47.24 31.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.343 179.905 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 29.9 t -59.06 -48.32 82.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.797 -179.335 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.27 -33.03 75.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.508 -179.915 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -72.17 -39.9 68.34 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -62.03 -41.76 98.45 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.595 179.907 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tt -61.97 -49.88 74.35 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.334 179.909 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.6 -32.07 73.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.375 179.904 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.8 mtp180 -61.26 -37.48 83.28 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 39.6 mttt -71.2 -29.32 65.01 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.543 179.862 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -32.68 48.73 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.394 -179.951 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.554 ' HD3' HD23 ' B' ' 20' ' ' LEU . 10.5 ttt-85 -74.09 -49.35 24.36 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.533 -179.893 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.53 -30.97 68.97 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.672 -179.841 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.0 -45.08 75.09 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.037 -0.529 . . . . 0.0 110.317 179.888 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.422 HD12 ' HA ' ' A' ' 24' ' ' ARG . 10.3 mt -63.89 -41.5 97.71 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.304 179.969 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -62.11 -35.93 80.21 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.455 179.952 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 . . . . . 0 C--N 1.329 -0.309 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.417 -179.98 . . . . . . . . 0 0 . 1 . 035 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 23.7 mttt . . . . . 0 N--CA 1.461 0.087 0 CA-C-O 121.151 0.501 . . . . 0.0 110.437 . . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -61.71 -42.3 98.77 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.487 -179.876 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 37.1 t70 -62.44 -46.7 87.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 37.4 p -62.38 -32.65 73.49 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.376 179.965 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.77 ' HB3' HD22 ' A' ' 13' ' ' LEU . 48.2 m-70 -70.11 -39.46 75.47 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.342 179.966 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -64.62 -48.97 72.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.921 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.5 mm-40 -62.19 -45.94 91.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.578 -179.916 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -59.74 -41.89 91.96 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.522 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.3 mm -61.79 -75.32 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.195 179.778 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.522 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.68 -31.67 2.06 Favored 'General case' 0 CA--C 1.534 0.329 0 CA-C-N 115.195 -0.911 . . . . 0.0 111.847 -178.161 . . . . . . . . 3 3 . 1 . 035 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -71.9 -38.12 70.0 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.223 179.856 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . 0.554 HD23 ' HD3' ' A' ' 24' ' ' ARG . 11.4 mt -63.41 -48.32 78.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.32 179.746 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.455 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 7.2 mtpt -65.48 -31.46 72.54 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.681 -0.69 . . . . 0.0 110.634 -179.785 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . 0.539 ' O ' HD13 ' B' ' 26' ' ' LEU . 3.3 tpt85 -78.94 -40.37 32.14 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.531 -179.77 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -76.1 -48.62 20.05 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.556 -179.863 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -61.29 -38.59 87.35 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.614 -179.927 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.455 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.36 -49.38 77.19 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.475 -179.952 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . 0.539 HD13 ' O ' ' B' ' 22' ' ' ARG . 5.2 mp -70.88 -28.91 64.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.648 179.978 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.3 mt -72.42 -48.71 39.09 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 -179.92 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -56.8 -48.65 77.45 Favored 'General case' 0 N--CA 1.465 0.304 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.103 -179.67 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -58.49 -31.24 67.67 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-O 121.117 0.484 . . . . 0.0 110.621 -179.915 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 29.2 tp60 -82.96 -34.68 26.4 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-O 121.382 0.611 . . . . 0.0 109.905 179.422 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 62.5 t -72.27 -32.68 43.64 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.186 0 CA-C-N 115.414 -0.812 . . . . 0.0 110.097 179.655 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -74.7 -38.63 62.3 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.438 -179.993 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.03 -52.45 42.23 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.416 -179.981 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.0 mp . . . . . 0 C--N 1.33 -0.276 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.424 -179.922 . . . . . . . . 0 0 . 1 . 036 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.106 0.479 . . . . 0.0 110.534 . . . . . . . . . 0 0 . 1 . 036 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -84.22 -33.29 24.15 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.47 179.884 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -74.77 -44.85 47.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -64.65 -37.03 86.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.74 -35.8 75.29 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.9 mttm -69.89 -39.09 76.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.347 -179.991 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.746 HD22 ' HB3' ' B' ' 13' ' ' HIS . 8.6 mt -64.87 -49.34 70.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.495 -179.885 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 26.2 mt -62.01 -50.14 81.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.382 -179.969 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 t -59.06 -30.26 67.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.837 -179.463 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -73.39 -56.84 4.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.468 179.993 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.1 pt-20 -60.07 -41.36 92.23 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.581 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -60.74 -32.81 72.08 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.377 179.834 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tt -61.11 -55.33 33.8 Favored 'General case' 0 N--CA 1.463 0.178 0 CA-C-N 115.945 -0.571 . . . . 0.0 109.719 179.48 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.4 HD13 ' HG3' ' B' ' 21' ' ' LYS . 6.2 mt -70.46 -25.04 62.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.495 -0.775 . . . . 0.0 110.323 178.997 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -54.97 -59.05 5.27 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.87 179.982 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -66.25 -37.1 84.7 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.364 -179.925 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 49.4 ttt180 -64.64 -32.62 74.37 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.464 -179.962 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 58.0 ttp85 -68.85 -42.96 76.41 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.58 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.8 mt-10 -60.91 -54.93 38.96 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.602 179.981 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -60.54 -31.77 70.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.631 -179.999 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 11.9 mt -68.07 -47.82 67.25 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.459 -179.923 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -68.87 -27.82 66.15 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.915 -179.87 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 12.5 m-70 . . . . . 0 C--N 1.331 -0.199 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.818 -179.715 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 24.0 tttt . . . . . 0 N--CA 1.461 0.098 0 CA-C-O 121.057 0.456 . . . . 0.0 110.511 . . . . . . . . . 0 0 . 1 . 036 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 45.1 m-80 -67.91 -31.05 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.621 -179.884 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.54 -60.48 3.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.577 -180.0 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 t -60.86 -32.16 71.58 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.54 -179.973 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.746 ' HB3' HD22 ' A' ' 13' ' ' LEU . 9.4 m-70 -60.79 -32.73 72.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.604 179.991 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.1 mm-40 -74.56 -51.15 15.43 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.575 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -60.98 -39.95 91.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.629 -179.763 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.07 -43.67 98.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.419 -179.944 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.51 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.5 mt -60.2 -74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.256 179.931 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.51 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.72 -29.52 1.31 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.905 -178.084 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.8 t70 -74.84 -37.62 62.22 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.436 179.797 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.4 mt -69.14 -43.85 73.52 Favored 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.382 179.921 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.421 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 64.1 mttt -61.04 -46.4 90.88 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.629 -179.822 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 26.2 ttt-85 -61.11 -40.05 92.27 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.583 -179.847 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 70.2 tp60 -72.45 -53.54 11.87 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.492 -179.882 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -62.3 -31.72 72.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.626 -179.903 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . 0.421 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.17 -54.16 47.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.557 -179.897 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.8 mt -69.76 -31.73 69.85 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.51 -179.886 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.645 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.8 mt -61.28 -64.49 0.93 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.563 -179.958 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.98 -30.53 69.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.738 -179.85 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -60.21 -31.7 70.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.566 -179.972 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -89.21 -32.2 17.55 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.645 HG23 ' O ' ' B' ' 27' ' ' LEU . 33.0 t -63.39 -38.99 83.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.261 -179.937 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -61.62 -30.72 70.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.653 179.994 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.3 -32.9 69.19 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.361 179.955 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.1 mp . . . . . 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.409 -179.949 . . . . . . . . 0 0 . 1 . 037 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 . . . . . 0 N--CA 1.461 0.11 0 CA-C-O 121.125 0.488 . . . . 0.0 110.602 . . . . . . . . . 0 0 . 1 . 037 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.64 -49.15 61.44 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.291 179.846 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.5 mt-10 -62.17 -32.99 73.68 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.38 179.882 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 tt0 -70.42 -36.07 73.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.343 179.971 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -61.32 -33.13 73.08 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.493 179.93 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 mttt -79.24 -32.72 43.93 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.416 179.9 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.694 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.6 mt -72.2 -44.84 62.36 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.448 -179.878 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.3 mt -61.62 -55.57 23.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.217 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.5 -179.871 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.2 t -58.07 -31.69 67.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.845 -179.659 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -69.21 -63.13 1.12 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.684 -179.985 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 pp20? -60.57 -31.17 70.3 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.823 -179.644 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . 0.402 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 35.6 t70 -60.01 -37.48 79.83 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.556 -179.845 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 mt -71.54 -34.79 70.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.235 179.697 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -70.48 -48.45 55.7 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.544 -179.994 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.402 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 16.6 ptm180 -60.22 -32.13 70.83 Favored 'General case' 0 N--CA 1.463 0.192 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -63.89 -37.32 86.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.847 -0.615 . . . . 0.0 109.894 179.445 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 66.9 ttt180 -68.36 -31.96 71.72 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.209 179.592 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -60.88 -45.73 93.42 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.303 179.877 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -62.05 -40.54 96.11 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.38 -179.943 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -65.28 -36.83 85.28 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.899 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.564 HD12 ' OD1' ' B' ' 24' ' ' ASN . 14.8 mt -71.69 -38.64 70.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.319 -179.981 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 76.0 mttt -63.3 -34.56 77.94 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.426 -179.963 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 47.4 m-70 . . . . . 0 C--N 1.33 -0.262 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.431 179.964 . . . . . . . . 0 0 . 1 . 037 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 30.9 mttp . . . . . 0 C--O 1.23 0.077 0 CA-C-O 121.115 0.484 . . . . 0.0 110.436 . . . . . . . . . 0 0 . 1 . 037 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 14.6 m120 -63.7 -41.05 98.16 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.636 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -64.75 -44.75 89.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.974 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 17.4 m -63.96 -32.71 74.34 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.694 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.4 m-70 -62.21 -41.09 98.06 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.429 179.969 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -73.6 -45.14 54.89 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.502 -179.925 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -61.57 -47.58 84.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.488 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 6.8 t0 -61.1 -39.0 88.29 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.25 179.834 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.509 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.71 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.1 179.657 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.509 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -47.47 -31.82 4.57 Favored 'General case' 0 CA--C 1.533 0.308 0 CA-C-N 115.149 -0.932 . . . . 0.0 111.815 -178.256 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -75.58 -31.17 59.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.515 179.857 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -69.55 -38.49 77.48 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.253 179.734 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 31.9 mttp -64.35 -51.16 64.72 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.389 179.978 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 5.9 ptm85 -59.8 -32.09 70.3 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.447 179.916 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.404 ' NE2' HD11 ' B' ' 27' ' ' LEU . 45.2 tp60 -72.44 -58.71 3.17 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.241 179.91 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . 0.564 ' OD1' HD12 ' A' ' 27' ' ' LEU . 41.6 m-20 -60.91 -30.44 70.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.698 179.981 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -57.02 14.5 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.826 -179.803 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mp -61.29 -47.88 83.95 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.706 -179.777 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.882 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.5 mp -61.42 -54.1 48.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.601 -179.762 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -57.17 -44.84 83.91 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.744 179.968 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -55.32 -29.72 58.83 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.889 179.963 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 -92.05 -31.07 15.7 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.427 179.869 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.882 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.5 t -71.54 -35.4 56.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.898 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -61.27 -31.65 71.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.575 -179.79 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.29 -33.53 75.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.441 179.825 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mt . . . . . 0 C--N 1.33 -0.259 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.374 -179.99 . . . . . . . . 0 0 . 1 . 038 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? . . . . . 0 C--O 1.232 0.136 0 CA-C-O 120.98 0.419 . . . . 0.0 110.483 . . . . . . . . . 0 0 . 1 . 038 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.68 -50.57 68.73 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.393 179.953 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.402 ' O ' HD12 ' A' ' 13' ' ' LEU . 8.5 mm-40 -62.78 -33.24 74.76 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.369 179.992 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.491 ' OE2' HD11 ' A' ' 14' ' ' ILE . 13.1 tt0 -62.2 -43.0 99.81 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -60.55 -38.41 84.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.428 179.917 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -79.22 -31.99 43.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.437 -179.984 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.543 HD22 ' CB ' ' B' ' 13' ' ' HIS . 3.2 mt -68.03 -47.18 69.13 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.602 -179.952 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.491 HD11 ' OE2' ' A' ' 10' ' ' GLU . 22.7 mt -61.64 -51.19 75.77 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.348 -179.946 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 m -58.39 -30.8 67.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.9 -179.526 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -69.36 -57.54 5.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.39 179.958 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -60.12 -31.64 70.25 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.516 -179.905 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -62.03 -41.47 98.13 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.359 179.854 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.538 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.7 tt -63.23 -35.79 81.5 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.3 179.872 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.1 mt -66.4 -35.66 80.89 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.361 179.902 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 20.7 mtm180 -62.31 -40.34 96.0 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.403 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.1 ttpt -61.81 -43.24 99.24 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.478 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.85 68.56 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.459 179.933 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 57.2 ttt180 -62.46 -37.15 84.8 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.389 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.405 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 27.8 mt-10 -69.58 -45.08 69.48 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.548 -179.924 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -61.28 -32.41 72.24 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.567 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.405 ' HA ' HD23 ' A' ' 27' ' ' LEU . 19.6 mt -67.55 -55.44 13.45 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.462 -179.986 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.5 ptmt -61.7 -30.23 70.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.629 -179.897 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 21.9 m-70 . . . . . 0 C--N 1.331 -0.201 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.45 -179.9 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm . . . . . 0 C--O 1.23 0.076 0 CA-C-O 121.098 0.475 . . . . 0.0 110.365 . . . . . . . . . 0 0 . 1 . 038 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.5 m120 -62.27 -35.45 79.03 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.415 -179.996 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -63.37 -40.08 96.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.399 -179.941 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.4 m -61.66 -33.37 73.85 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.543 ' CB ' HD22 ' A' ' 13' ' ' LEU . 96.3 m-70 -79.87 -33.4 40.08 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.414 179.879 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.0 tp60 -68.61 -42.98 77.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.467 -179.933 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 60.0 mt-30 -68.33 -50.9 50.16 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.457 -179.974 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -59.55 -39.37 83.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.581 . . . . 0.0 110.456 -179.981 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -64.01 -75.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.942 179.777 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.6 m-20 -45.67 -29.77 1.35 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.223 -0.899 . . . . 0.0 111.933 -178.338 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -74.58 -38.09 62.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.303 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 23.0 mt -62.47 -44.68 95.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.329 179.877 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 39.8 mtmt -64.09 -32.78 74.47 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.378 179.966 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -62.28 -40.4 96.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.396 179.955 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -76.83 -38.26 54.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.254 179.87 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 40.4 m-20 -67.76 -34.72 77.36 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.296 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.61 -43.23 56.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.2 mt -60.93 -41.01 95.41 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.819 ' O ' HG23 ' B' ' 31' ' ' VAL . 79.4 mt -65.47 -56.83 10.26 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.41 179.884 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.85 -44.3 90.95 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -54.88 -30.39 57.94 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.887 -179.863 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -90.35 -32.78 16.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.311 179.821 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.819 HG23 ' O ' ' B' ' 27' ' ' LEU . 48.6 t -72.0 -31.9 42.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.937 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.35 -26.8 66.88 Favored 'General case' 0 CA--C 1.531 0.239 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.872 -179.756 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.67 -51.73 4.19 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.428 -179.873 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 9.6 mt . . . . . 0 C--N 1.33 -0.279 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.413 -179.944 . . . . . . . . 0 0 . 1 . 039 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.231 0.114 0 CA-C-O 121.112 0.482 . . . . 0.0 110.479 . . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.61 -52.26 47.18 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.347 -179.945 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -61.51 -32.77 72.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.383 179.979 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -81.06 -30.81 34.68 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.575 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mm100 -59.55 -34.02 72.14 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.677 -179.889 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 pttp -88.36 -26.4 22.23 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.925 -0.579 . . . . 0.0 111.0 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.798 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.8 mt -80.8 -39.55 26.53 Favored 'General case' 0 N--CA 1.462 0.135 0 CA-C-O 121.096 0.474 . . . . 0.0 110.568 -179.9 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 83.8 mt -74.56 -34.28 34.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.22 -179.975 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 27.4 m -71.48 -43.81 65.89 Favored 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.937 -179.086 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.523 ' HG3' HD11 ' B' ' 17' ' ' ILE . 15.5 pt-20 -67.95 -45.23 74.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.158 -179.487 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.3 -31.19 72.2 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.023 0.439 . . . . 0.0 110.573 -179.938 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -63.25 -38.33 90.73 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.191 179.79 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . 0.418 ' HA ' HD13 ' A' ' 19' ' ' LEU . 2.7 mm? -64.47 -49.83 69.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.106 179.871 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -62.25 -33.14 74.04 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.313 179.935 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.27 -35.97 80.63 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.254 179.81 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.5 mtpp -68.0 -33.89 75.48 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.158 179.85 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.8 ttt180 -79.79 -34.75 39.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.388 179.849 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -62.27 -46.03 90.64 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.328 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 10.0 mt-10 -66.49 -37.57 85.36 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.344 179.998 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -61.2 -49.45 77.13 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.566 -179.893 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 58.9 mt -61.94 -52.31 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.4 179.967 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.9 tttt -62.12 -33.36 74.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.394 179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 5.6 m-70 . . . . . 0 C--N 1.33 -0.251 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.418 -179.954 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm . . . . . 0 C--O 1.232 0.132 0 CA-C-O 121.122 0.487 . . . . 0.0 110.421 . . . . . . . . . 0 0 . 1 . 039 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.1 m-80 -63.81 -34.05 77.05 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.414 -179.974 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -65.66 -32.85 74.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.386 -179.933 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 20.9 m -70.4 -34.65 72.79 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.445 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.798 ' HB3' HD22 ' A' ' 13' ' ' LEU . 67.3 m-70 -67.53 -35.41 79.04 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.457 -179.957 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.1 tt0 -65.15 -47.47 76.94 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.443 -179.958 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -64.26 -39.91 94.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.467 179.996 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.78 -39.21 84.14 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.947 -0.569 . . . . 0.0 110.52 179.945 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.524 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.9 mm -62.65 -75.88 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.361 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.902 179.72 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.524 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.1 -29.81 1.66 Allowed 'General case' 0 CA--C 1.535 0.366 0 CA-C-N 115.321 -0.854 . . . . 0.0 111.714 -178.289 . . . . . . . . 3 3 . 1 . 039 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.85 -38.91 66.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.195 179.752 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 31.1 mt -63.89 -36.51 84.18 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.229 179.803 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 15.8 mtpt -71.19 -32.36 68.76 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.469 -179.972 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.72 -54.67 39.47 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.582 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -65.17 -44.44 88.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.411 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -63.52 -32.84 74.41 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.457 -179.914 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.86 -35.0 62.35 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.505 -179.964 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.7 mt -80.65 -37.99 29.95 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.508 -179.973 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.829 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.0 mt -62.37 -54.77 35.58 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.444 179.986 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -58.71 -43.66 90.14 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.575 179.955 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -55.89 -31.71 63.08 Favored 'General case' 0 N--CA 1.464 0.229 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.72 179.97 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . 0.408 ' O ' HD23 ' B' ' 34' ' ' LEU . 0.3 OUTLIER -88.88 -43.13 11.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.015 179.615 . . . . . . . . 3 3 . 1 . 039 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.829 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -61.62 -32.03 52.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.661 -0.699 . . . . 0.0 110.263 179.722 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 24.4 ttt180 -73.23 -25.79 60.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.998 -179.873 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . 0.783 ' O ' HD22 ' B' ' 34' ' ' LEU . . . -96.9 26.98 4.23 Favored 'General case' 0 C--O 1.233 0.185 0 CA-C-N 116.365 -0.379 . . . . 0.0 111.083 -179.708 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.783 HD22 ' O ' ' B' ' 33' ' ' ALA . 2.6 mm? . . . . . 0 C--N 1.331 -0.239 0 CA-C-O 120.882 0.372 . . . . 0.0 110.256 179.798 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.0 tm0? . . . . . 0 C--O 1.231 0.116 0 CA-C-O 121.06 0.457 . . . . 0.0 110.427 . . . . . . . . . 0 0 . 1 . 040 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.0 -40.7 96.96 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.42 179.954 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 34.5 mt-10 -66.91 -44.27 81.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.492 -179.964 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 10' ' ' GLU . . . . . 0.502 ' O ' HD12 ' A' ' 14' ' ' ILE . 16.4 mt-10 -68.49 -32.95 73.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.378 -179.959 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -61.65 -32.78 72.96 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.471 -179.934 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 45.0 mtmt -90.31 -38.72 13.18 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.479 179.929 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.708 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.0 mt -62.19 -32.39 73.02 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.468 -179.881 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 14' ' ' ILE . . . . . 0.502 HD12 ' O ' ' A' ' 10' ' ' GLU . 24.9 mt -83.97 -52.09 13.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.349 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 33.8 t -58.27 -39.67 79.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.998 -0.546 . . . . 0.0 110.824 -179.556 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 16' ' ' GLU . . . . . 0.766 ' OE2' HD12 ' A' ' 20' ' ' LEU . 1.4 tm-20 -70.99 -34.62 71.56 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.346 179.976 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' CA ' HD11 ' B' ' 17' ' ' ILE . 30.9 tt0 -69.94 -41.15 74.97 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.456 179.906 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.6 t70 -62.14 -35.47 78.87 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.12 -54.71 37.33 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.124 179.702 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 20' ' ' LEU . . . . . 0.766 HD12 ' OE2' ' A' ' 16' ' ' GLU . 5.3 mt -64.96 -27.14 68.64 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.723 -0.671 . . . . 0.0 110.446 179.592 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.46 -51.58 67.91 Favored 'General case' 0 N--CA 1.463 0.221 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.762 -179.917 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 55.3 mttt -69.89 -31.71 69.65 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.43 -46.65 89.22 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.477 179.995 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 -64.75 -31.67 73.0 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.413 -179.968 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 4.1 tt0 -60.7 -41.3 94.94 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.494 179.988 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -66.55 -48.73 68.73 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.268 179.882 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.8 mt -64.23 -35.37 80.6 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.283 179.88 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 31.8 tttm -75.65 -31.61 59.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.478 179.885 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 10.3 m-70 . . . . . 0 C--N 1.332 -0.194 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.41 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tptp . . . . . 0 N--CA 1.46 0.068 0 CA-C-O 121.106 0.479 . . . . 0.0 110.509 . . . . . . . . . 0 0 . 1 . 040 nuclear nobuild core ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -73.28 -33.76 65.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.498 179.969 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 34.5 t70 -65.35 -45.22 85.07 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 p -62.37 -33.12 74.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.441 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 13' ' ' HIS . . . . . 0.708 ' HB3' HD22 ' A' ' 13' ' ' LEU . 29.8 m-70 -62.82 -49.38 75.17 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.455 -179.955 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -62.09 -45.38 93.77 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.584 -179.886 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -65.84 -51.65 57.14 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.6 -179.859 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.3 t0 -58.73 -42.75 89.51 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.558 -179.916 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 17' ' ' ILE . . . . . 0.541 HD12 ' OE1' ' A' ' 16' ' ' GLU . 8.0 mm -62.06 -75.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.059 179.84 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 18' ' ' ASP . . . . . 0.534 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -45.33 -29.77 1.13 Allowed 'General case' 0 CA--C 1.533 0.324 0 CA-C-N 115.244 -0.889 . . . . 0.0 112.022 -178.251 . . . . . . . . 3 3 . 1 . 040 nuclear nobuild core ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -74.25 -38.4 63.5 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.262 179.892 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -63.98 -40.25 95.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.424 179.96 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 21' ' ' LYS . . . . . 0.552 ' HE2' HD11 ' A' ' 20' ' ' LEU . 20.0 mmtt -64.67 -45.02 88.49 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.408 179.99 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 7.6 ttm-85 -63.78 -32.06 73.44 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.545 179.97 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 23' ' ' GLN . . . . . 0.425 ' C ' HD12 ' B' ' 27' ' ' LEU . 12.5 mm-40 -81.06 -51.97 7.91 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.587 -179.862 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -62.44 -33.0 73.95 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.643 -179.962 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.52 -47.57 66.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.584 -179.861 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -74.44 -38.96 62.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.496 -179.878 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 21.0 mt -64.42 -49.79 70.13 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.454 -179.946 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -60.11 -40.52 89.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.539 -179.957 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -51.7 61.19 Favored 'General case' 0 N--CA 1.466 0.339 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.42 -179.664 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -69.74 -29.98 67.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.649 -179.693 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 52.0 t -72.21 -35.59 53.3 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.191 0 CA-C-O 121.015 0.436 . . . . 0.0 110.077 179.786 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild core ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.4 mmm-85 -69.25 -41.81 76.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.13 -179.955 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.4 -48.64 60.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.855 -0.612 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild core ' B' B ' 34' ' ' LEU . . . . . 0.448 ' N ' HD12 ' B' ' 34' ' ' LEU . 10.5 mp . . . . . 0 C--N 1.33 -0.28 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.416 -179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.155 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.4 t -85.93 126.98 34.5 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-O 121.144 0.497 . . . . 0.0 110.434 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -166.96 -43.91 0.02 OUTLIER Glycine 0 CA--C 1.525 0.671 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -135.37 66.07 0.56 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -62.7 -33.19 58.58 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-O 121.099 0.476 . . . . 0.0 110.32 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 64.6 mt-30 -61.67 -42.72 99.31 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.522 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.46 -52.48 45.78 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.375 -179.913 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -62.63 -36.92 84.35 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.409 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 32.2 tt0 -71.24 -32.35 68.65 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.496 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.579 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.2 tt0 -61.2 -38.27 85.97 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.618 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 38.7 mttt -71.24 -38.21 71.96 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.441 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.477 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.1 mt -62.05 -33.51 74.53 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.449 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.579 HD12 ' HA ' ' A' ' 11' ' ' GLN . 16.1 mt -75.46 -55.69 10.8 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.237 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.447 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.442 ' O ' HD23 ' A' ' 19' ' ' LEU . 53.8 p -59.53 -37.33 78.08 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.694 -179.621 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -62.98 -35.78 81.3 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.317 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 19.7 tt0 -68.25 -40.62 81.88 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.401 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -62.13 -36.09 80.75 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.448 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.442 HD23 ' O ' ' A' ' 15' ' ' SER . 3.4 mm? -62.69 -44.93 94.98 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.268 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.486 HD21 ' HE3' ' B' ' 21' ' ' LYS . 3.5 mt -68.73 -33.01 73.21 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.36 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 15.4 mtp180 -62.34 -43.95 97.62 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.485 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 14.4 mmmt -63.12 -38.37 90.92 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.437 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.9 ttt85 -68.5 -33.15 73.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.488 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 69.0 ttt-85 -62.35 -54.28 42.79 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.505 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -62.21 -34.5 76.59 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.456 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -62.9 -44.34 96.36 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.466 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.8 mt -62.57 -35.17 78.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.425 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.3 tttp -72.33 -32.74 66.79 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.441 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 65.3 m-70 -72.02 -33.61 68.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.453 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.6 tptt -68.47 -33.62 74.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.46 -179.905 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.467 HD22 ' HA ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -89.97 -44.66 9.73 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.358 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 11.4 tm-20 -71.47 -64.3 0.95 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -63.18 -65.53 0.67 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.421 -179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.432 ' HA ' HD23 ' A' ' 34' ' ' LEU . 13.0 mt -83.23 167.85 17.31 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.394 -179.899 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.322 0 O-C-N 119.906 -1.746 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.064 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 60.5 m -84.85 112.01 20.15 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.094 0.473 . . . . 0.0 110.407 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.79 32.32 0.56 Allowed Glycine 0 CA--C 1.525 0.706 0 N-CA-C 110.738 -0.945 . . . . 0.0 110.738 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -164.78 32.8 0.25 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.777 -0.929 . . . . 0.0 110.777 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 68.3 mtp -77.68 -60.91 2.17 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.12 0.486 . . . . 0.0 110.487 -179.926 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 21.9 ttt-85 -62.15 -36.84 83.03 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.577 -179.876 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 55.8 ttt180 -59.38 -50.03 75.53 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.775 -179.86 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 26.1 mttt -72.3 -44.31 62.92 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.597 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 23.7 m-80 -61.23 -39.83 91.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.59 -179.903 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 36.5 t70 -61.65 -39.31 90.91 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.386 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.5 m -63.08 -37.11 85.91 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.17 179.824 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.477 ' HB3' HD22 ' A' ' 13' ' ' LEU . 93.3 m-70 -79.0 -41.51 28.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.695 -0.684 . . . . 0.0 110.309 179.866 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -61.63 -43.4 98.92 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.363 -179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tp60 -62.14 -53.75 50.9 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.358 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -60.46 -41.0 93.23 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.306 179.851 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -62.83 -74.46 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.546 -0.752 . . . . 0.0 109.976 179.655 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.9 m-20 -45.61 -29.78 1.32 Allowed 'General case' 0 CA--C 1.534 0.34 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.916 -178.272 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.9 t70 -73.91 -38.41 64.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.222 179.844 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 37.9 mt -66.26 -41.31 90.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.29 179.908 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.486 ' HE3' HD21 ' A' ' 20' ' ' LEU . 0.8 OUTLIER -62.92 -41.46 99.47 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.466 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.74 -35.01 76.85 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.506 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -77.75 -50.43 12.4 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.402 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.49 -37.93 85.46 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.627 -179.923 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.59 -52.39 64.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.577 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 56.7 mt -70.01 -30.82 68.23 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.585 179.904 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.585 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.6 mt -60.94 -63.92 1.13 Allowed 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.023 -0.535 . . . . 0.0 110.688 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -56.57 -31.62 64.4 Favored 'General case' 0 C--O 1.232 0.147 0 CA-C-N 115.849 -0.614 . . . . 0.0 111.052 -179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -60.17 -32.61 71.21 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.453 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -86.49 -33.72 20.26 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.325 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.585 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.4 t -62.45 -34.44 64.68 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.224 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.367 179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.4 tpt180 -61.16 -33.85 74.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.574 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.56 -47.31 60.92 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.469 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 10.8 mt -88.13 -174.28 4.59 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.468 179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.373 0 O-C-N 119.872 -1.768 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 91.8 m 60.08 92.91 0.04 OUTLIER 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.021 0.439 . . . . 0.0 110.611 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -115.81 -42.14 0.74 Allowed Glycine 0 CA--C 1.524 0.608 0 N-CA-C 110.855 -0.898 . . . . 0.0 110.855 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -173.86 44.76 0.15 Allowed Glycine 0 CA--C 1.525 0.695 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.2 p -63.18 -32.71 57.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-O 121.05 0.452 . . . . 0.0 110.223 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 20.6 mt-30 -62.08 -32.99 73.59 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.405 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.11 -53.09 15.83 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.415 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 45.5 mt-10 -63.48 -35.79 81.61 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.363 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.4 tt0 -69.86 -32.34 70.66 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.446 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.3 tt0 -61.59 -53.24 58.93 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.445 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 27.3 pttt -61.48 -31.57 71.55 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.623 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.433 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.0 mt -66.36 -36.85 83.92 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.422 -179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 24.8 mt -77.93 -51.14 18.44 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.306 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.379 179.884 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 16.1 t -58.96 -38.32 78.81 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.704 -179.562 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -71.44 -37.22 71.43 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.266 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.9 tt0 -68.19 -36.09 79.04 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.312 179.795 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.6 t0 -62.78 -39.05 93.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.3 tp -62.74 -42.22 99.56 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.209 179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.2 mt -67.83 -31.9 72.06 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.449 179.786 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 16.2 mtp180 -61.11 -39.86 91.57 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.459 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 69.2 mttt -69.3 -33.76 73.66 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.387 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 39.5 ttt180 -70.54 -38.25 74.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.444 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -66.42 -43.81 84.71 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.384 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.9 tt0 -63.72 -42.07 97.99 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.309 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.0 tt0 -68.25 -40.44 81.97 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.356 -179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.409 HD23 ' HA ' ' A' ' 27' ' ' LEU . 33.2 mt -61.98 -37.43 84.77 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.434 179.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.8 ttpt -62.12 -43.07 99.64 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.476 179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 58.6 m-70 -61.64 -35.37 77.72 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.44 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.6 mptp? -62.21 -31.87 72.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.272 179.882 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.427 HD13 HD22 ' B' ' 27' ' ' LEU . 3.3 mp -79.19 -43.16 24.43 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.37 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -99.5 28.02 4.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.826 -179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 25.7 tp60 -74.09 -59.42 2.73 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.266 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.1 mt -117.01 123.67 47.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.404 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.338 0 O-C-N 119.883 -1.76 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.084 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 m -83.69 -38.58 21.26 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.049 0.452 . . . . 0.0 110.402 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 132.84 98.46 0.68 Allowed Glycine 0 CA--C 1.526 0.726 0 N-CA-C 110.757 -0.937 . . . . 0.0 110.757 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.9 46.14 94.73 Favored Glycine 0 CA--C 1.524 0.622 0 N-CA-C 110.798 -0.921 . . . . 0.0 110.798 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 34.6 ttp -71.78 -60.82 2.03 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-O 121.126 0.488 . . . . 0.0 110.414 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 15.1 ptt180 -82.96 -28.86 29.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.721 -179.92 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . 0.716 ' O ' HG23 ' B' ' 12' ' ' THR . 22.4 ttm180 -61.79 -37.72 85.41 Favored 'General case' 0 C--N 1.333 -0.152 0 CA-C-N 116.139 -0.482 . . . . 0.0 110.531 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 27.0 mmtt -80.03 -44.72 19.63 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.477 -179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -65.03 -39.94 94.11 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.497 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 15.1 t70 -62.46 -49.28 76.04 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.401 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.716 HG23 ' O ' ' B' ' 8' ' ' ARG . 81.7 p -62.84 -32.57 73.81 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.459 179.922 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.581 ' O ' HD12 ' B' ' 17' ' ' ILE . 21.9 m-70 -64.5 -46.12 84.36 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.85 -0.613 . . . . 0.0 110.605 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.6 mt-30 -59.77 -42.02 92.4 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.668 -0.696 . . . . 0.0 110.756 -179.861 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -62.36 -34.0 75.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.426 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -66.16 -45.69 80.05 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.415 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.581 HD12 ' O ' ' B' ' 13' ' ' HIS . 1.2 mp -58.86 -72.84 0.08 OUTLIER 'Isoleucine or valine' 0 N--CA 1.464 0.267 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.292 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -45.32 -29.62 1.08 Allowed 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.262 -0.881 . . . . 0.0 111.984 -178.217 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.4 t0 -77.19 -37.44 53.59 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.031 -0.532 . . . . 0.0 110.301 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.1 mt -70.39 -49.78 45.49 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.528 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.456 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 33.8 mttm -61.36 -37.89 84.98 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.64 -179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . 0.419 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.3 ttt180 -70.13 -40.71 74.67 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.535 -179.908 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.594 ' OE1' HD12 ' B' ' 27' ' ' LEU . 1.5 tm0? -73.07 -47.72 42.13 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.0 m-20 -64.93 -33.84 76.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.49 -179.869 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -62.0 -49.67 75.12 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.516 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.419 HD23 ' O ' ' B' ' 22' ' ' ARG . 3.9 mm? -62.98 -32.76 74.17 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.379 -179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.1 mt -63.92 -56.28 16.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.414 -179.921 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -57.9 -44.74 86.96 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.689 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 mt-30 -55.79 -31.23 62.45 Favored 'General case' 0 N--CA 1.466 0.354 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.785 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -88.22 -34.98 17.58 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.115 179.743 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -69.61 -33.05 54.96 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.148 179.79 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -69.15 -50.4 48.14 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 -179.949 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.89 -37.68 88.29 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.43 -179.907 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 51.9 mt -100.9 29.27 4.67 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.431 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.31 0 O-C-N 119.841 -1.787 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.094 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 69.8 m 60.6 85.2 0.11 Allowed 'General case' 0 C--N 1.332 -0.19 0 CA-C-O 121.051 0.453 . . . . 0.0 110.564 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 153.92 -115.75 0.69 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -91.75 54.07 3.01 Favored Glycine 0 CA--C 1.525 0.717 0 N-CA-C 110.79 -0.924 . . . . 0.0 110.79 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -76.89 -39.69 30.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-O 121.164 0.507 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.2 tt0 -65.87 -38.64 89.34 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.376 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.38 -45.16 88.88 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.374 179.902 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.3 mt-10 -69.4 -39.62 77.82 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.341 -179.888 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.447 ' HG2' HD11 ' A' ' 14' ' ' ILE . 28.5 tt0 -64.85 -42.1 95.16 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.342 -179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.484 ' HA ' HD12 ' A' ' 14' ' ' ILE . 5.0 tp60 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.43 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 43.5 tttt -74.3 -39.19 63.06 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.501 HD13 ' CB ' ' B' ' 13' ' ' HIS . 12.4 mt -64.97 -43.79 91.49 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.33 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.484 HD12 ' HA ' ' A' ' 11' ' ' GLN . 18.8 mt -62.22 -51.61 70.35 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.298 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.361 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.5 p -58.95 -47.95 83.26 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.688 -179.632 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -64.16 -42.47 96.73 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.362 179.921 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -61.82 -34.85 76.67 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.399 179.816 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.3 t0 -61.8 -37.12 83.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.351 179.782 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.66 -48.56 78.8 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.171 179.798 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -63.14 -33.4 75.39 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.104 179.746 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 33.9 mtm180 -63.2 -39.03 93.47 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.249 179.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -62.19 -39.57 93.16 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.822 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -67.47 -33.28 74.8 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.289 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.3 mtm180 -63.02 -55.45 25.57 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.414 -179.9 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 39.0 mt-10 -61.42 -38.36 86.84 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.562 -179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -62.09 -35.79 79.75 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.585 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.442 HD12 ' OD1' ' B' ' 24' ' ' ASN . 4.9 mt -68.88 -58.07 4.66 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.603 -179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.3 ptmt -60.89 -31.39 70.88 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.9 m-70 -61.63 -32.73 72.89 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.998 -0.547 . . . . 0.0 110.456 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 18.6 mttt -72.57 -56.47 5.31 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.454 179.871 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.766 ' HA ' HD12 ' A' ' 34' ' ' LEU . 10.3 mp -62.17 -32.84 73.51 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.485 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -69.09 -30.44 68.75 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.56 -179.899 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -98.29 38.66 1.31 Allowed 'General case' 0 C--O 1.233 0.227 0 CA-C-N 115.981 -0.554 . . . . 0.0 110.547 -179.786 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.766 HD12 ' HA ' ' A' ' 31' ' ' LEU . 9.8 mt -107.97 111.75 23.99 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.011 -0.54 . . . . 0.0 110.311 179.856 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.348 0 O-C-N 119.928 -1.732 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.115 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 3.8 m -103.03 -34.46 8.9 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.127 0.489 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -70.16 127.83 18.45 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 110.808 -0.917 . . . . 0.0 110.808 179.911 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 95.88 -49.43 1.78 Allowed Glycine 0 CA--C 1.525 0.659 0 N-CA-C 110.728 -0.949 . . . . 0.0 110.728 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 23.4 mtt -63.13 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-O 121.165 0.507 . . . . 0.0 110.369 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.27 -34.74 77.12 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.433 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 8.1 mtt-85 -67.93 -39.14 83.55 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.375 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.42 -51.35 67.87 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.463 179.923 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 5.8 m-20 -64.18 -32.59 74.22 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.479 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.1 t70 -61.93 -48.87 78.5 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.534 179.903 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.1 p -62.13 -32.57 73.18 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.508 179.843 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.501 ' CB ' HD13 ' A' ' 13' ' ' LEU . 15.5 m-70 -61.81 -38.52 88.44 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.463 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.7 mt-30 -69.92 -48.0 60.23 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.456 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.3 mt-30 -62.38 -38.84 91.16 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.335 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.417 ' OD2' HD11 ' B' ' 20' ' ' LEU . 3.6 t70 -62.26 -41.79 98.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.318 179.896 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.488 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.9 mm -59.96 -71.48 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.53 0.202 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.17 179.772 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.488 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.9 m-20 -48.31 -27.93 2.82 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.166 -0.925 . . . . 0.0 111.771 -178.233 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 18.2 t70 -78.93 -26.54 43.64 Favored 'General case' 0 N--CA 1.463 0.197 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.015 -179.86 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.417 HD11 ' OD2' ' B' ' 16' ' ' ASP . 41.6 mt -81.16 -41.93 21.66 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-O 121.194 0.521 . . . . 0.0 110.397 179.938 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.41 ' CG ' ' HA ' ' B' ' 18' ' ' ASP . 13.6 ptpt -69.25 -33.69 73.65 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.707 -0.679 . . . . 0.0 110.84 -179.697 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -77.38 -33.13 55.27 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-O 121.211 0.529 . . . . 0.0 110.506 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 66.4 tp60 -70.79 -43.97 67.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.207 179.815 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.442 ' OD1' HD12 ' A' ' 27' ' ' LEU . 29.7 m-20 -65.45 -32.58 74.27 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.374 179.932 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.07 -46.47 88.95 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.434 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.483 ' HA ' HD13 ' B' ' 26' ' ' LEU . 3.8 mm? -65.37 -40.94 94.17 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.284 179.893 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.88 ' O ' HG23 ' B' ' 31' ' ' VAL . 76.1 mt -65.06 -46.63 80.42 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.358 179.931 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.71 -43.72 90.15 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.528 179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -55.74 -38.35 69.69 Favored 'General case' 0 N--CA 1.464 0.273 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.733 -179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 22.3 mm-40 -77.96 -34.19 51.14 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 109.98 179.622 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.88 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.7 t -70.14 -33.24 54.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-N 115.601 -0.727 . . . . 0.0 110.176 179.77 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.3 ttt85 -62.25 -46.01 90.73 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.509 179.932 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.05 -38.57 91.56 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.461 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.7 mt -94.74 31.26 1.85 Allowed 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.527 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.307 -1.263 0 O-C-N 119.822 -1.799 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.5 p 179.8 -37.65 0.01 OUTLIER 'General case' 0 N--CA 1.463 0.191 0 CA-C-O 120.886 0.374 . . . . 0.0 110.636 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.18 -153.07 31.84 Favored Glycine 0 CA--C 1.524 0.622 0 N-CA-C 110.739 -0.944 . . . . 0.0 110.739 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.63 66.73 2.85 Favored Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -71.48 -33.08 48.43 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-O 121.113 0.482 . . . . 0.0 110.334 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 tp60 -64.33 -35.96 82.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.451 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.44 -50.78 28.37 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.352 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -65.85 -36.74 84.29 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.419 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 34.1 tt0 -69.35 -33.88 73.76 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.452 -179.922 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.1 tp60 -63.51 -34.06 76.95 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.439 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 63.8 mttt -72.17 -35.79 69.09 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.481 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 17.0 mt -63.17 -39.17 93.88 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.402 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 57.9 mt -68.42 -54.66 20.06 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.434 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 61.2 p -59.14 -31.81 69.29 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.841 -179.642 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 34.0 tt0 -66.31 -44.28 83.9 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.361 179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.4 tt0 -62.69 -36.08 81.78 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.381 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -64.1 -34.25 77.61 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.4 179.903 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.7 tp -64.24 -43.97 93.28 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.403 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 9.9 mt -72.54 -30.46 64.47 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.437 179.909 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.3 mtp85 -61.03 -51.68 68.18 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.427 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.4 ptpp? -62.63 -30.79 71.62 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.465 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.8 tpt180 -65.63 -37.92 87.93 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.388 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 mtp180 -63.75 -47.78 79.63 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.408 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.7 mm-40 -62.85 -38.1 89.48 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.435 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.3 tp60 -66.31 -43.04 87.38 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.423 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.63 HD12 ' OD1' ' B' ' 24' ' ' ASN . 16.2 mt -61.99 -40.31 95.18 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.438 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 mtpm? -63.79 -35.55 80.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.397 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.1 m-70 -63.34 -35.52 80.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.357 179.924 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 10.1 mtpt -65.79 -37.23 85.75 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.367 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.55 HD11 HG22 ' B' ' 31' ' ' VAL . 28.3 mt -77.59 -45.29 25.66 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.432 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 16.3 mt-10 -100.07 32.81 2.81 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.374 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -63.03 -39.98 96.37 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.453 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 14.2 mt -71.62 140.35 49.7 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.412 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.073 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 5.6 m -122.96 133.68 54.37 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.079 0.466 . . . . 0.0 110.393 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -90.76 -157.22 33.41 Favored Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 70.13 -74.85 0.5 Allowed Glycine 0 CA--C 1.525 0.696 0 N-CA-C 110.652 -0.979 . . . . 0.0 110.652 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.9 OUTLIER 60.8 169.28 0.09 Allowed 'General case' 0 C--N 1.331 -0.223 0 CA-C-O 121.076 0.465 . . . . 0.0 110.578 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -60.66 -29.89 69.56 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.78 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 4.4 mtt-85 -60.14 -63.97 1.11 Allowed 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.637 -179.816 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.2 ttpt -62.04 -31.9 72.35 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.492 -179.871 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 31.4 m-20 -71.18 -32.45 68.91 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.329 179.915 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 21.1 t70 -63.59 -43.4 97.06 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.365 179.927 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 12.1 p -64.08 -33.02 74.82 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.349 179.878 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 12.7 m-70 -62.36 -41.43 98.59 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.378 179.912 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.5 tt0 -72.44 -39.61 67.7 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.526 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 25.9 mt-30 -64.51 -51.83 60.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.446 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 11.0 t0 -60.72 -41.48 95.34 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.443 179.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 22.0 mt -61.96 -74.2 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.016 179.799 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -33.04 2.55 Favored 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.693 -178.123 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -69.13 -39.85 78.63 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.929 -0.578 . . . . 0.0 109.916 179.655 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 20.8 mt -66.2 -33.31 75.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.218 179.676 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 1.2 tmtt? -73.53 -39.5 64.71 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.403 -179.904 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.0 mmt85 -62.12 -39.8 93.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.453 -179.906 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -65.38 -47.08 77.58 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.284 -179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.63 ' OD1' HD12 ' A' ' 27' ' ' LEU . 36.0 m-20 -63.44 -33.47 75.62 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.978 -0.556 . . . . 0.0 110.385 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.14 -53.65 50.11 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.351 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.408 HD22 ' HA ' ' B' ' 26' ' ' LEU . 0.1 OUTLIER -66.85 -33.03 74.7 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.278 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.839 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.9 mt -61.95 -52.27 64.72 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.922 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.6 tt0 -57.91 -43.7 86.36 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.692 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 17.8 tt0 -55.67 -31.87 62.75 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.831 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 53.5 tt0 -85.66 -33.89 21.47 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.123 179.542 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.839 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.1 t -68.73 -33.33 58.99 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.209 0 CA-C-N 115.634 -0.712 . . . . 0.0 110.167 179.812 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 32.2 mtt180 -62.13 -41.19 98.01 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.38 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.09 -34.8 78.42 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.393 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.5 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.6 mm? -93.85 31.44 1.61 Allowed 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.411 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.336 0 O-C-N 119.883 -1.761 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.124 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 27.4 p 36.02 34.76 0.03 OUTLIER 'General case' 0 N--CA 1.479 1.011 0 O-C-N 123.782 0.676 . . . . 0.0 112.542 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 131.78 -108.09 0.77 Allowed Glycine 0 CA--C 1.524 0.612 0 N-CA-C 110.736 -0.945 . . . . 0.0 110.736 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -166.42 71.11 0.18 Allowed Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.768 -0.933 . . . . 0.0 110.768 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -84.06 -37.83 13.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-O 121.075 0.464 . . . . 0.0 110.27 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -62.3 -36.63 82.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.408 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.02 -42.02 24.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.469 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.5 mm-40 -63.53 -41.79 98.45 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.393 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -67.53 -35.54 79.28 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.396 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -61.89 -32.38 72.75 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.535 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 11.7 ttmm -75.16 -43.28 53.21 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.52 -179.938 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.421 HD23 ' CD1' ' B' ' 17' ' ' ILE . 14.5 mt -61.96 -47.01 86.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.524 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.428 HG12 ' CE1' ' B' ' 13' ' ' HIS . 54.3 mt -65.17 -53.07 44.98 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.225 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.191 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.7 p -58.97 -31.37 68.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.806 -179.78 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 -73.17 -36.73 66.66 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.435 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.2 tm-20 -72.55 -42.12 65.05 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.45 -179.934 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t70 -62.05 -41.8 98.51 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.427 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.8 tp -62.71 -33.12 74.45 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.338 179.922 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.5 mt -68.47 -34.82 76.61 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.392 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 29.2 mtm180 -62.44 -42.57 99.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.432 179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.1 ttmm -76.7 -32.53 57.94 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.502 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.07 -53.53 54.22 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.527 179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.701 ' HA ' HD12 ' A' ' 27' ' ' LEU . 7.2 ptm180 -60.0 -39.85 87.21 Favored 'General case' 0 N--CA 1.464 0.262 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.628 -179.928 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.0 mt-10 -62.36 -35.63 79.73 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.371 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -70.76 -32.85 70.12 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.431 179.902 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.701 HD12 ' HA ' ' A' ' 24' ' ' ARG . 74.1 mt -62.24 -43.42 98.87 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.378 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 21.1 mtpp -65.21 -34.22 77.85 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.362 179.958 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.0 m-70 -70.54 -32.78 70.35 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.378 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.0 mtpt -62.3 -52.19 64.66 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.384 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.716 HD23 HG13 ' B' ' 31' ' ' VAL . 0.2 OUTLIER -62.33 -39.57 93.49 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.39 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 30.2 mt-10 -71.09 -32.79 69.51 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.495 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 9.3 tt0 -100.05 32.41 2.96 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.499 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.458 HD13 ' HA ' ' A' ' 34' ' ' LEU . 4.3 mm? 60.52 160.75 0.05 OUTLIER 'General case' 0 N--CA 1.462 0.151 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.532 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.381 0 O-C-N 119.807 -1.808 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.5 m -105.75 33.17 3.88 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.039 0.447 . . . . 0.0 110.387 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 77.8 -167.37 53.66 Favored Glycine 0 CA--C 1.525 0.673 0 N-CA-C 110.801 -0.92 . . . . 0.0 110.801 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -89.27 64.08 3.31 Favored Glycine 0 CA--C 1.523 0.575 0 N-CA-C 110.786 -0.925 . . . . 0.0 110.786 179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 16.9 ptt? -61.66 -31.34 71.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.019 0.437 . . . . 0.0 110.57 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.4 tpm_? -80.75 -33.96 34.68 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.421 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 63.2 mtt180 -63.94 -55.34 23.29 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.53 179.916 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.5 mttt -63.12 -38.67 92.08 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.443 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . 0.414 ' OD1' HD12 ' A' ' 13' ' ' LEU . 71.2 m-20 -67.09 -33.09 74.73 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -67.41 -43.97 79.94 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.467 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.8 p -63.05 -36.68 84.4 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.372 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.428 ' CE1' HG12 ' A' ' 14' ' ' ILE . 65.2 m-70 -64.13 -33.09 74.98 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.393 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.9 tt0 -66.95 -42.97 84.36 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.534 -179.884 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 81.6 mt-30 -61.42 -53.33 57.9 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.457 -179.895 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 19.6 t0 -60.61 -42.73 97.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.341 179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.56 -73.78 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.183 179.813 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.55 -29.91 1.31 Allowed 'General case' 0 CA--C 1.533 0.326 0 CA-C-N 115.247 -0.888 . . . . 0.0 111.836 -178.198 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 21.0 t70 -73.76 -38.73 64.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.192 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.6 mt -68.49 -38.33 80.89 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.301 179.792 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 24.8 mmtt -67.69 -37.71 82.69 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.394 -179.882 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 22.2 mtt-85 -61.58 -35.88 79.08 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.525 -179.913 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.4 mt-30 -74.18 -49.59 22.88 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.475 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.506 ' HA ' HD12 ' B' ' 27' ' ' LEU . 76.2 m-20 -61.22 -32.55 72.33 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.554 -179.886 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.87 -34.78 77.35 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.522 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.34 -39.37 28.71 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.362 -179.973 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.876 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.2 mt -63.8 -51.8 63.14 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.335 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -57.74 -44.86 86.34 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.714 -179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.5 tt0 -55.79 -31.48 62.66 Favored 'General case' 0 N--CA 1.464 0.248 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.789 -179.928 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.4 tt0 -87.56 -33.56 18.87 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.209 179.675 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.876 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.9 t -69.84 -32.77 53.1 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.172 179.846 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.39 -41.25 93.88 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.384 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.85 -50.69 22.39 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.949 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.9 mp -62.11 101.13 0.2 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.476 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.324 0 O-C-N 119.853 -1.78 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.109 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 51.0 m -96.31 90.49 5.47 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.136 0.493 . . . . 0.0 110.318 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -95.72 85.58 0.92 Allowed Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.901 -0.88 . . . . 0.0 110.901 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.08 32.06 78.98 Favored Glycine 0 CA--C 1.524 0.653 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 179.912 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.72 HG21 ' HG2' ' B' ' 6' ' ' MET . 12.3 p -76.26 -31.13 20.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-O 121.062 0.458 . . . . 0.0 110.341 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 -59.41 -35.53 74.15 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.714 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.51 -44.02 22.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.877 -0.602 . . . . 0.0 110.38 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 5.8 mm-40 -65.52 -47.2 76.76 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.521 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 10.1 tt0 -60.06 -34.17 73.06 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.599 -179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -61.73 -40.38 94.86 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.434 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 mmmt -63.72 -39.51 94.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.481 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.432 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.7 mt -61.8 -45.57 93.28 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.412 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.421 HG12 ' CE1' ' B' ' 13' ' ' HIS . 76.5 mt -64.55 -51.29 69.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.247 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.365 -179.904 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.0 m -58.64 -46.91 86.08 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.801 -179.568 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.76 -33.91 76.14 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.971 -0.558 . . . . 0.0 110.305 179.913 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -75.61 -41.78 53.48 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.306 179.863 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.0 t70 -64.78 -32.14 73.69 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.471 179.899 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 tp -75.68 -31.97 59.95 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.464 179.889 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 12.7 mt -75.08 -44.43 47.46 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.719 -179.786 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.438 ' HA ' HD22 ' B' ' 20' ' ' LEU . 7.4 ptm180 -61.1 -33.43 73.34 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.562 -179.765 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 13.0 tttp -68.97 -38.9 79.64 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.263 179.875 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.6 mmm180 -70.47 -32.76 70.43 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.376 179.838 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -61.75 -56.33 20.69 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.734 -0.667 . . . . 0.0 110.386 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.6 tt0 -61.72 -35.32 77.71 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.416 179.927 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.5 tt0 -69.79 -45.8 67.15 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.229 179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.8 mt -64.39 -40.1 95.14 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.166 179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -71.42 -32.06 67.97 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.455 179.878 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.2 m-70 -63.14 -39.75 95.58 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.379 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 26.0 ttmt -66.67 -46.44 75.66 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.437 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.24 -39.18 75.19 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.436 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 23.4 tp10 -62.44 -36.75 83.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.69 -0.687 . . . . 0.0 110.427 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 27.9 mm-40 -99.17 29.56 3.85 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.625 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.7 mp 59.51 95.73 0.03 OUTLIER 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.517 179.862 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.81 -1.807 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 63.2 m -142.43 32.65 1.48 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.042 0.448 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 82.1 89.39 0.64 Allowed Glycine 0 CA--C 1.524 0.618 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 62.78 52.55 47.61 Favored Glycine 0 CA--C 1.525 0.716 0 N-CA-C 110.83 -0.908 . . . . 0.0 110.83 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.72 ' HG2' HG21 ' A' ' 6' ' ' VAL . 0.2 OUTLIER -69.91 -65.52 0.71 Allowed 'General case' 0 C--N 1.33 -0.239 0 CA-C-O 121.06 0.457 . . . . 0.0 110.547 -179.854 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -81.96 -29.82 32.0 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.779 -179.787 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.04 -46.57 87.88 Favored 'General case' 0 N--CA 1.462 0.146 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.765 -179.94 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.7 mttt -75.29 -37.24 60.97 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.45 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 24.6 m-20 -61.76 -32.65 72.92 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.458 -179.94 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 6.3 t70 -73.95 -37.52 64.52 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.339 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -73.39 -36.78 66.09 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.442 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.421 ' CE1' HG12 ' A' ' 14' ' ' ILE . 57.4 m-70 -62.19 -35.83 80.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.52 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 15.5 mm-40 -69.13 -46.41 67.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.746 -179.813 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tp60 -61.73 -50.25 73.18 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 116.046 -0.524 . . . . 0.0 110.583 -179.814 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.1 t70 -61.29 -44.04 97.87 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.499 -179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.492 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.4 mt -60.74 -72.83 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.313 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.492 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.65 -30.21 1.48 Allowed 'General case' 0 CA--C 1.533 0.305 0 CA-C-N 115.28 -0.873 . . . . 0.0 111.714 -178.076 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 36.1 t70 -72.23 -41.02 67.31 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.966 -0.561 . . . . 0.0 109.939 179.446 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.438 HD22 ' HA ' ' A' ' 21' ' ' ARG . 40.0 mt -71.13 -38.96 72.26 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.527 -0.76 . . . . 0.0 110.254 179.688 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 8.2 ttmt -62.78 -43.34 99.06 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.622 -0.717 . . . . 0.0 110.583 -179.861 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 tpt180 -61.43 -36.39 80.23 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.677 -179.728 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.6 mm-40 -78.6 -49.22 13.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.466 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -61.59 -32.37 72.48 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.87 -49.07 61.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.519 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.9 tp -73.25 -32.63 64.83 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.497 -179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.825 ' O ' HG23 ' B' ' 31' ' ' VAL . 26.3 mt -62.08 -57.7 10.6 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.481 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.9 tt0 -57.59 -43.08 84.35 Favored 'General case' 0 N--CA 1.464 0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.637 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 20.6 tm0? -55.76 -29.38 59.5 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.912 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 54.4 mt-30 -94.69 -38.02 11.02 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.295 179.77 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.825 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.2 t -66.5 -32.72 59.34 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.221 179.782 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -60.83 -32.55 71.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.552 -179.932 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -76.42 -42.75 43.1 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.431 179.883 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.476 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -95.83 29.86 2.56 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.325 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.307 -1.28 0 O-C-N 119.832 -1.793 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.077 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 67.8 m -94.94 -45.88 7.08 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-O 121.11 0.481 . . . . 0.0 110.454 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 161.23 -138.44 5.45 Favored Glycine 0 CA--C 1.524 0.605 0 N-CA-C 110.767 -0.933 . . . . 0.0 110.767 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.33 -31.69 78.15 Favored Glycine 0 CA--C 1.526 0.721 0 N-CA-C 110.827 -0.909 . . . . 0.0 110.827 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.635 HG21 ' CG ' ' B' ' 6' ' ' MET . 11.5 p -61.74 -32.24 53.28 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.288 0 CA-C-O 121.079 0.466 . . . . 0.0 110.286 -179.897 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 tt0 -61.99 -32.87 73.38 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.428 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.48 -46.91 52.65 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.501 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 18.3 mt-10 -65.38 -33.08 75.12 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.481 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.5 tt0 -62.3 -44.52 96.32 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.41 -179.871 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 6.6 mm100 -65.01 -33.27 75.65 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.489 179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.5 ttmt -71.8 -40.1 69.42 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.463 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.727 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.6 mt -61.56 -38.31 87.03 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.529 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 55.9 mt -74.47 -53.56 16.69 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.378 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 6.6 t -59.02 -32.5 69.79 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.964 -0.562 . . . . 0.0 110.826 -179.549 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.3 tt0 -70.74 -42.37 70.61 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.37 179.867 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 17.3 mt-10 -62.78 -36.87 84.52 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.384 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 33.5 t70 -62.7 -38.61 91.1 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.861 -0.608 . . . . 0.0 110.319 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.3 tp -62.38 -34.25 76.34 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.407 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.549 HD23 HD22 ' B' ' 24' ' ' ASN . 2.9 mt -79.44 -32.75 42.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.416 179.913 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 17.0 mtp180 -63.44 -38.58 91.68 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.473 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -76.74 -26.2 54.34 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.842 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 25.3 tpt180 -77.8 -42.57 33.39 Favored 'General case' 0 C--N 1.332 -0.156 0 CA-C-N 116.31 -0.405 . . . . 0.0 110.734 -179.88 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 8.7 ptm180 -64.5 -38.94 92.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.87 -179.592 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 10.1 pt-20 -69.2 -32.95 72.56 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.053 0.454 . . . . 0.0 110.36 179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -75.03 -36.04 61.9 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.212 179.904 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.9 mt -68.15 -38.06 81.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.38 179.805 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 17.1 ttpp -64.53 -34.89 79.29 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.338 179.796 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.3 m-70 -67.05 -31.46 71.99 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.509 179.889 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 21.1 ttmt -76.94 -48.95 16.69 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.465 -179.93 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 12.0 mt -71.12 -49.16 47.17 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.598 -179.917 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 21.1 mt-10 -99.21 37.47 1.55 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.559 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -61.89 -33.84 74.94 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.443 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 27.6 mt -80.71 -42.2 22.33 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.364 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.303 -1.415 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.083 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 65.1 m 60.71 158.95 0.04 OUTLIER 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.036 0.446 . . . . 0.0 110.546 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 174.89 124.44 0.8 Allowed Glycine 0 CA--C 1.524 0.604 0 N-CA-C 110.779 -0.929 . . . . 0.0 110.779 179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.75 65.58 3.15 Favored Glycine 0 CA--C 1.526 0.736 0 N-CA-C 110.815 -0.914 . . . . 0.0 110.815 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.635 ' CG ' HG21 ' A' ' 6' ' ' VAL . 3.6 ttt -77.49 -65.35 0.97 Allowed 'General case' 0 C--N 1.33 -0.282 0 CA-C-O 121.072 0.463 . . . . 0.0 110.418 -179.916 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.5 ptt-85 -70.18 -29.95 66.95 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.634 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.2 tpp85 -64.17 -42.58 96.65 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.492 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.1 ttmt -75.17 -42.91 54.89 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.417 -179.911 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 61.2 m-20 -63.44 -40.81 98.14 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.428 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -62.89 -33.84 76.15 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.372 -179.906 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.5 m -73.3 -32.9 64.9 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.561 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.727 ' HB3' HD22 ' A' ' 13' ' ' LEU . 82.5 m-70 -71.04 -32.47 69.21 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.548 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 30.7 tt0 -68.01 -52.17 38.66 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.2 tp60 -61.7 -42.59 99.14 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.386 -179.867 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.418 ' OD1' HD11 ' B' ' 20' ' ' LEU . 5.6 t0 -62.33 -42.64 99.55 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.355 179.885 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.61 HD11 HD23 ' A' ' 13' ' ' LEU . 14.7 mt -58.81 -69.71 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.34 179.909 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.466 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.85 -29.43 1.36 Allowed 'General case' 0 CA--C 1.535 0.367 0 CA-C-N 115.315 -0.857 . . . . 0.0 111.916 -178.167 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.4 t70 -77.05 -36.97 55.57 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.327 179.847 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.418 HD11 ' OD1' ' B' ' 16' ' ' ASP . 13.4 mt -77.15 -34.21 56.52 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.48 179.852 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.33 -46.23 42.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.659 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.3 ttt180 -61.27 -37.86 84.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.697 -179.774 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.466 ' O ' HD12 ' B' ' 27' ' ' LEU . 47.3 tp60 -65.78 -47.94 73.47 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.428 -179.882 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.549 HD22 HD23 ' A' ' 20' ' ' LEU . 60.1 m-20 -72.92 -30.09 63.63 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.788 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.07 -63.23 1.37 Allowed 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.742 -179.753 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.5 pp -60.7 -31.33 70.61 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.741 -179.82 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.815 ' O ' HG23 ' B' ' 31' ' ' VAL . 37.4 mt -70.43 -53.69 15.4 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.515 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.6 -44.52 85.49 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.666 -179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -56.26 -31.44 63.58 Favored 'General case' 0 N--CA 1.465 0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.793 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -87.33 -33.95 19.02 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.207 179.641 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.815 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.5 t -71.55 -32.82 47.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.225 179.812 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.35 -45.2 85.12 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.414 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.18 -51.67 66.89 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.403 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.3 mp -92.72 -77.25 0.44 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.458 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.352 0 O-C-N 119.907 -1.746 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.13 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 m 60.64 -178.07 0.1 Allowed 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.181 0.515 . . . . 0.0 110.514 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 106.79 115.18 3.98 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.784 -0.926 . . . . 0.0 110.784 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 99.75 -31.66 8.12 Favored Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.708 -0.957 . . . . 0.0 110.708 -179.922 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.633 HG21 ' HG3' ' B' ' 6' ' ' MET . 11.4 p -61.5 -31.99 52.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.015 0.436 . . . . 0.0 110.295 -179.953 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 40.4 mt-30 -61.19 -32.42 72.17 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.553 -179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.42 -50.17 8.59 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.508 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.8 tt0 -61.97 -37.19 83.82 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.433 -179.853 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 20.9 tt0 -70.36 -32.68 70.47 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.572 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.403 ' HA ' HD12 ' A' ' 14' ' ' ILE . 29.6 tt0 -62.04 -33.06 73.68 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.486 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -75.58 -37.61 59.78 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.528 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.423 HD22 ' HB3' ' B' ' 13' ' ' HIS . 35.2 mt -63.53 -41.74 98.46 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.539 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.403 HD12 ' HA ' ' A' ' 11' ' ' GLN . 27.2 mt -64.3 -52.33 57.11 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.422 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.0 p -58.9 -39.76 82.45 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.834 -179.635 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -70.71 -50.88 31.58 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.36 179.855 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -62.12 -34.63 76.71 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.36 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -60.34 -38.59 84.25 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.52 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.4 tt -65.9 -37.33 85.81 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.358 179.9 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.463 HD23 ' HA ' ' A' ' 20' ' ' LEU . 15.5 mt -73.32 -31.68 64.13 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.561 179.886 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 25.2 mtm105 -61.85 -50.85 70.59 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.483 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 15.6 pttt -62.03 -31.31 71.69 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.409 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.471 ' NE ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -68.82 -45.77 70.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.331 179.861 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.486 ' NE ' HD23 ' B' ' 20' ' ' LEU . 32.8 ttp180 -69.73 -31.08 68.86 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.449 179.924 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -60.19 -40.68 90.86 Favored 'General case' 0 N--CA 1.462 0.128 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.524 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 33.8 mm-40 -67.88 -51.21 50.71 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.228 179.846 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.471 HD11 ' NE ' ' A' ' 23' ' ' ARG . 14.7 mt -62.46 -34.39 76.71 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.253 179.902 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.97 -30.27 58.55 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.724 -0.671 . . . . 0.0 110.612 179.922 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.0 m-70 -63.17 -31.61 72.8 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.626 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 13.3 mmmt -90.16 -29.25 18.39 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.846 -179.854 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.685 HD22 ' CD2' ' B' ' 27' ' ' LEU . 0.6 OUTLIER -81.15 -35.31 31.66 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-O 121.138 0.494 . . . . 0.0 110.566 -179.838 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 36.7 tt0 -62.43 -67.29 0.43 Allowed 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.748 -0.66 . . . . 0.0 111.044 -179.492 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.4 pt20 -100.14 29.64 4.18 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.981 -179.51 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.522 HD22 ' N ' ' A' ' 34' ' ' LEU . 4.2 mm? 58.65 22.07 9.47 Favored 'General case' 0 N--CA 1.464 0.267 0 CA-C-N 116.221 -0.445 . . . . 0.0 110.713 179.83 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.304 0 O-C-N 119.879 -1.763 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.155 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 19.0 p -135.53 139.84 44.27 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-O 121.057 0.456 . . . . 0.0 110.435 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -139.95 166.4 25.68 Favored Glycine 0 CA--C 1.524 0.646 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.28 34.27 89.51 Favored Glycine 0 CA--C 1.525 0.711 0 N-CA-C 110.731 -0.948 . . . . 0.0 110.731 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.633 ' HG3' HG21 ' A' ' 6' ' ' VAL . 35.8 ttp -72.01 -65.13 0.81 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.186 0.517 . . . . 0.0 110.406 -179.907 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 18.7 ttp180 -74.39 -32.73 62.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.526 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . 0.655 ' O ' HG23 ' B' ' 12' ' ' THR . 52.2 ttt180 -61.8 -33.34 73.94 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.439 -179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -75.3 -50.48 15.92 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.473 179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 21.8 m-80 -62.98 -37.12 85.84 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.368 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.35 -44.65 95.99 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.333 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.655 HG23 ' O ' ' B' ' 8' ' ' ARG . 70.8 p -75.98 -31.95 59.23 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.444 179.868 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.423 ' HB3' HD22 ' A' ' 13' ' ' LEU . 26.0 m-70 -61.71 -56.46 19.41 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.573 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 mm-40 -61.17 -47.69 85.01 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.596 -179.881 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.4 tp60 -61.61 -50.14 73.75 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.502 -179.917 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.578 ' OD2' HD11 ' B' ' 20' ' ' LEU . 19.0 t70 -60.58 -40.4 91.55 Favored 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.376 179.827 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.97 -74.97 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.72 . . . . 0.0 109.958 179.689 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.66 -31.02 2.62 Favored 'General case' 0 CA--C 1.532 0.276 0 CA-C-N 115.266 -0.879 . . . . 0.0 111.73 -178.386 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 26.5 t70 -75.17 -35.7 61.56 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.222 179.877 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.578 HD11 ' OD2' ' B' ' 16' ' ' ASP . 12.4 mt -62.33 -42.28 99.26 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.317 179.775 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 51.1 mttt -64.62 -38.72 91.98 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.579 -179.931 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 39.8 mtt-85 -69.06 -37.54 78.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.542 -179.832 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 61.2 tp60 -78.04 -46.0 22.07 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.51 -179.846 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 11.7 m-20 -61.31 -32.48 72.34 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.547 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.03 -55.91 9.38 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.447 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.463 ' HA ' HD13 ' B' ' 26' ' ' LEU . 4.1 mm? -61.3 -32.62 72.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.423 -179.862 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.859 ' O ' HG23 ' B' ' 31' ' ' VAL . 29.7 mt -62.77 -52.95 61.22 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.433 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -58.0 -45.6 86.57 Favored 'General case' 0 N--CA 1.464 0.242 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.731 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -55.02 -29.5 57.51 Favored 'General case' 0 N--CA 1.466 0.372 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.883 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -91.43 -32.51 15.6 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.325 179.782 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.859 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.4 t -71.81 -32.67 45.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.222 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.288 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.8 ptm180 -61.25 -27.18 68.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.868 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.9 35.11 2.11 Favored 'General case' 0 C--O 1.232 0.16 0 CA-C-O 121.206 0.527 . . . . 0.0 110.435 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.8 mt -141.49 158.51 43.76 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.351 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.303 0 O-C-N 119.869 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.5 p -179.94 -37.73 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 120.961 0.41 . . . . 0.0 110.644 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 118.64 -130.8 8.82 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -137.14 72.85 0.44 Allowed Glycine 0 CA--C 1.524 0.638 0 N-CA-C 110.877 -0.889 . . . . 0.0 110.877 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -73.16 -32.58 39.07 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.19 0 CA-C-O 121.014 0.435 . . . . 0.0 110.307 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.5 mt-30 -61.91 -45.32 94.25 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.417 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.92 -48.85 74.97 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.422 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 28.7 tt0 -62.53 -33.11 74.26 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.42 179.93 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -63.82 -40.76 97.37 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.459 179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 10.6 mt-30 -62.57 -33.56 75.2 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.397 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 25.6 mttp -77.99 -34.18 50.97 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.471 179.921 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.704 HD23 ' CD1' ' B' ' 17' ' ' ILE . 2.9 mt -63.4 -40.38 97.06 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 27.6 mt -67.45 -54.97 19.18 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.285 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.462 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 54.4 p -58.78 -31.77 68.7 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.807 -179.635 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 30.1 tt0 -68.91 -34.3 75.17 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.429 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.3 tt0 -72.85 -35.15 67.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.436 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 16.8 t0 -62.34 -44.27 96.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.397 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.9 tp -62.32 -39.04 91.76 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.576 HD23 HD22 ' B' ' 24' ' ' ASN . 2.2 mt -71.62 -31.57 67.03 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.406 -179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.3 mtp85 -60.89 -51.69 68.21 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.548 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 1.6 mptp? -62.92 -32.97 74.37 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.352 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.5 mmm-85 -69.29 -41.93 76.16 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.38 -179.907 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 26.8 ttt-85 -62.27 -36.73 82.96 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.469 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -69.99 -46.67 64.68 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.48 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 14.7 mt-30 -67.44 -41.13 85.26 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.49 -179.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.51 HD22 ' HB3' ' B' ' 27' ' ' LEU . 34.1 mt -62.65 -42.68 99.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.514 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.5 ttmm -69.66 -33.6 72.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.466 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 -62.28 -36.21 81.37 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.426 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.5 ttmt -80.64 -36.93 31.87 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.526 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.477 HD22 ' HA ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -66.55 -38.45 87.15 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.3 -179.911 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 33.3 tt0 -62.46 -42.14 99.26 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.387 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -77.91 -65.6 0.95 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.374 -179.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 8.4 mt -113.62 -69.31 0.87 Allowed 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.458 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.932 -1.73 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 m -90.57 -70.81 0.66 Allowed 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.132 0.491 . . . . 0.0 110.386 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 126.28 145.94 6.48 Favored Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 97.41 -42.81 2.08 Favored Glycine 0 CA--C 1.524 0.642 0 N-CA-C 110.713 -0.955 . . . . 0.0 110.713 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 9.2 mtp 60.93 174.1 0.1 Allowed 'General case' 0 C--N 1.331 -0.237 0 CA-C-O 121.11 0.481 . . . . 0.0 110.571 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.8 ttt-85 -63.12 -26.99 69.08 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.665 . . . . 0.0 110.863 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 21.5 ttm180 -58.64 -50.7 72.88 Favored 'General case' 0 N--CA 1.463 0.177 0 CA-C-O 121.043 0.449 . . . . 0.0 110.818 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 3.4 tptt -66.06 -49.61 67.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.969 -0.559 . . . . 0.0 110.504 -179.883 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.1 m120 -60.95 -32.52 72.04 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.514 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -62.52 -39.91 95.06 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.307 179.925 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 16.4 m -64.56 -33.46 75.96 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.406 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 73.4 m-70 -76.91 -41.48 43.39 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.427 179.895 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.7 mt-30 -64.7 -44.22 90.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.644 -0.707 . . . . 0.0 110.638 -179.866 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 1.5 tp-100 -59.75 -55.2 37.22 Favored 'General case' 0 C--N 1.333 -0.143 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.7 -179.816 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -61.09 -40.81 95.14 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.368 179.875 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.704 ' CD1' HD23 ' A' ' 13' ' ' LEU . 15.3 mt -62.23 -72.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.062 179.859 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.9 OUTLIER -45.33 -29.92 1.16 Allowed 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 115.192 -0.913 . . . . 0.0 111.815 -178.238 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.3 t70 -73.52 -40.56 63.92 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.084 179.641 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.3 mt -69.52 -44.34 71.23 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.64 -0.709 . . . . 0.0 110.304 179.841 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.503 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 1.7 mmmm -61.06 -35.59 77.34 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.587 -179.858 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 70.8 mtt-85 -61.58 -55.32 32.03 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.54 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -65.75 -47.47 75.17 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.474 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.576 HD22 HD23 ' A' ' 20' ' ' LEU . 2.9 m-20 -62.33 -31.19 71.78 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.657 -179.94 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.8 -59.43 5.4 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.534 -179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.9 mp -63.86 -30.78 71.83 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.941 -0.572 . . . . 0.0 110.535 -179.892 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.78 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.5 mt -61.35 -67.26 0.42 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.072 -0.513 . . . . 0.0 110.734 -179.864 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.0 pt-20 -59.04 -32.51 69.81 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.903 -179.777 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.9 tt0 -60.74 -31.99 71.28 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.552 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -95.97 -35.82 11.28 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.422 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.78 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.3 t -69.04 -34.8 65.7 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.249 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ttt180 -62.38 -33.72 75.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.48 179.899 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -79.95 -33.28 39.75 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.462 179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.43 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.3 mm? -91.52 -174.15 3.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.31 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.298 0 O-C-N 119.834 -1.791 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.182 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.1 t -177.69 -40.45 0.01 OUTLIER 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.108 0.48 . . . . 0.0 110.456 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -61.38 145.88 48.47 Favored Glycine 0 CA--C 1.525 0.687 0 N-CA-C 110.785 -0.926 . . . . 0.0 110.785 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 99.73 -32.72 6.91 Favored Glycine 0 CA--C 1.524 0.637 0 N-CA-C 110.688 -0.965 . . . . 0.0 110.688 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -67.48 -31.9 54.77 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-O 121.073 0.463 . . . . 0.0 110.434 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 -61.04 -34.1 74.34 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.553 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.12 -48.12 11.73 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.415 179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -62.11 -42.97 99.76 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.492 -179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.4 tt0 -64.97 -32.79 74.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tm0? -61.75 -32.86 73.14 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.414 -179.926 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 33.9 mttp -75.84 -40.14 55.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.452 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.67 HD22 ' CB ' ' B' ' 13' ' ' HIS . 7.6 mt -60.82 -40.33 92.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.459 -179.932 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 23.5 mt -67.39 -54.18 26.04 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.309 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 15.0 m -59.74 -31.9 70.06 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.726 -179.59 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -62.46 -58.06 8.99 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.285 179.931 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -61.7 -31.55 71.71 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.538 179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.4 t70 -72.73 -42.44 64.12 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.394 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.6 tp -62.53 -34.28 76.59 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.297 179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.6 mt -72.69 -31.45 65.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.472 179.9 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 61.0 mtp85 -60.87 -52.52 64.73 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.465 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 mmmt -62.46 -32.95 73.91 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.34 179.876 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 15.1 ttt85 -71.91 -33.42 68.28 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.448 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 51.4 ttp85 -61.99 -50.22 72.93 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.406 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 2.4 mp0 -65.7 -33.93 77.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.42 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -64.91 -35.33 80.81 Favored 'General case' 0 C--N 1.328 -0.338 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.37 179.908 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 21.6 mt -70.58 -36.5 73.62 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.76 -0.654 . . . . 0.0 110.418 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 22.1 mttm -74.3 -32.58 62.92 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.494 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 30.1 m-70 -66.18 -31.92 73.05 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.548 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 14.8 mtpt -78.22 -27.12 47.7 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.891 -179.878 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.534 ' O ' HD13 ' A' ' 31' ' ' LEU . 0.2 OUTLIER -90.41 -40.88 11.79 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 116.239 -0.437 . . . . 0.0 110.642 -179.726 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -86.35 -72.39 0.5 Allowed 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.765 -179.634 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.8 mp0 -60.72 -32.67 71.92 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.681 -179.67 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.7 mt 60.7 178.27 0.1 Allowed 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.579 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.398 0 O-C-N 119.89 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.4 t -77.74 102.89 7.36 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-O 121.096 0.474 . . . . 0.0 110.443 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -170.62 62.48 0.17 Allowed Glycine 0 CA--C 1.525 0.663 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.931 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -175.52 58.43 0.11 Allowed Glycine 0 CA--C 1.524 0.649 0 N-CA-C 110.748 -0.941 . . . . 0.0 110.748 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.3 tpp -76.28 -64.99 0.98 Allowed 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.033 0.444 . . . . 0.0 110.431 -179.905 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 26.9 mtp180 -75.5 -31.94 60.36 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.54 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 58.1 mtp85 -61.38 -48.76 79.78 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.565 -179.903 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 35.9 mmtt -73.01 -44.18 61.25 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.496 -179.915 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.2 m-80 -62.93 -34.7 78.02 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.514 -179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 -65.29 -40.23 93.59 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.476 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.3 m -62.19 -33.61 74.86 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.43 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.67 ' CB ' HD22 ' A' ' 13' ' ' LEU . 94.9 m-70 -77.81 -32.84 52.54 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.5 179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -67.83 -49.65 61.07 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.551 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 19.8 pt20 -60.6 -39.44 88.15 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.615 -179.927 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t70 -68.83 -42.49 77.13 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 121.226 0.536 . . . . 0.0 110.227 179.799 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.526 HD11 HD23 ' A' ' 13' ' ' LEU . 20.2 mt -61.59 -73.7 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.258 179.79 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.506 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -44.25 -30.3 0.78 Allowed 'General case' 0 CA--C 1.533 0.319 0 CA-C-N 115.141 -0.936 . . . . 0.0 112.072 -178.232 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 25.9 t70 -74.7 -40.41 61.37 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.086 -0.506 . . . . 0.0 110.306 179.822 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 48.5 mt -66.36 -44.12 84.07 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.273 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.477 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 35.4 mttm -61.33 -30.53 70.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.541 -179.897 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 2.7 tmm_? -66.83 -56.17 11.57 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.058 -0.519 . . . . 0.0 110.417 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.416 ' OE1' HD11 ' B' ' 27' ' ' LEU . 3.6 tm0? -62.3 -37.42 85.46 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.362 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 8.4 m-20 -75.08 -29.62 60.7 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.584 -179.906 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.477 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -59.19 -57.78 11.54 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.781 -179.788 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 pp -63.19 -30.85 71.92 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.956 -0.565 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.484 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.6 mt -63.78 -66.29 0.56 Allowed 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.978 -0.555 . . . . 0.0 110.725 -179.862 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.33 -31.17 67.3 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.993 -179.762 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.2 tt0 -57.81 -32.5 67.63 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.544 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -86.33 -32.93 20.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.201 179.641 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.484 HG23 ' O ' ' B' ' 27' ' ' LEU . 24.1 t -68.55 -34.54 65.91 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.179 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.313 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.77 -32.35 71.66 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.515 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.46 -33.19 75.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.382 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.487 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.4 mm? -67.42 -40.14 85.52 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.268 179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.342 0 O-C-N 119.76 -1.838 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.062 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 29.9 m -102.18 142.03 34.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-O 121.086 0.469 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 164.06 105.26 0.19 Allowed Glycine 0 CA--C 1.524 0.654 0 N-CA-C 110.704 -0.958 . . . . 0.0 110.704 -179.928 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 124.16 -32.43 4.16 Favored Glycine 0 CA--C 1.525 0.71 0 N-CA-C 110.825 -0.91 . . . . 0.0 110.825 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -64.98 -40.12 88.0 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-O 121.101 0.476 . . . . 0.0 110.372 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 pt20 -60.17 -39.92 88.13 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.679 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.95 -44.32 40.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.486 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 tp10 -62.17 -34.75 77.0 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.479 -179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.65 ' HA ' HD12 ' A' ' 13' ' ' LEU . 22.0 tt0 -68.27 -38.05 81.33 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.925 -0.58 . . . . 0.0 110.461 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 13.7 tt0 -61.67 -32.63 72.81 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.499 -179.875 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.63 -38.95 58.54 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.515 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.65 HD12 ' HA ' ' A' ' 10' ' ' GLU . 11.4 mt -60.2 -41.2 92.48 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.666 -179.812 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 72.3 mt -69.9 -51.46 39.97 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.293 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.36 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . 0.612 ' O ' HD12 ' A' ' 19' ' ' LEU . 24.8 t -58.72 -45.65 89.14 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.921 -179.453 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -61.34 -35.16 76.64 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.006 -0.543 . . . . 0.0 110.501 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.65 -36.35 78.46 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.344 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 9.3 t0 -63.14 -39.66 95.33 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.342 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.612 HD12 ' O ' ' A' ' 15' ' ' SER . 2.7 mp -62.14 -42.83 99.63 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.456 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.458 HD11 ' HG2' ' B' ' 21' ' ' LYS . 11.5 mt -67.55 -32.28 72.94 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.472 179.899 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.7 mtp180 -61.45 -48.16 82.39 Favored 'General case' 0 C--N 1.332 -0.175 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.455 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 9.4 ptpt -76.33 -29.0 57.1 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.645 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.5 ttt85 -60.89 -58.6 7.75 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.14 -0.482 . . . . 0.0 110.503 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.601 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -61.37 -31.8 71.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.578 179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 21.0 mt-10 -61.05 -35.52 77.13 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.982 -0.554 . . . . 0.0 110.565 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -76.84 -38.28 54.07 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.393 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.601 HD12 ' HA ' ' A' ' 24' ' ' ARG . 28.6 mt -63.44 -39.46 94.54 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.417 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 32.8 mttt -67.07 -35.71 80.41 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.416 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 18.8 m-70 -62.01 -32.78 73.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.453 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 59.0 mtpt -70.94 -42.86 69.28 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.492 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.586 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.6 tt -62.07 -47.03 86.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.505 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.79 -35.8 81.06 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.773 -0.648 . . . . 0.0 110.403 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 16.8 mt-30 -62.23 -38.93 91.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.424 -179.9 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.1 mt 60.32 160.91 0.05 OUTLIER 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.527 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.338 0 O-C-N 119.898 -1.751 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.08 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 t -94.92 -41.04 9.38 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 121.126 0.489 . . . . 0.0 110.41 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 138.93 -117.43 1.39 Allowed Glycine 0 CA--C 1.525 0.692 0 N-CA-C 110.729 -0.948 . . . . 0.0 110.729 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.46 -37.58 94.35 Favored Glycine 0 CA--C 1.526 0.778 0 N-CA-C 110.74 -0.944 . . . . 0.0 110.74 -179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.5 mtt 60.5 -177.11 0.11 Allowed 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.061 0.458 . . . . 0.0 110.593 179.915 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 83.7 mtp180 -60.57 -27.88 68.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.879 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 55.9 mtm-85 -59.03 -48.02 83.12 Favored 'General case' 0 N--CA 1.462 0.166 0 CA-C-O 121.154 0.502 . . . . 0.0 110.703 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -68.54 -37.84 80.33 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.363 -179.898 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 64.6 m-80 -70.35 -32.81 70.68 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.462 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.2 m-20 -62.22 -47.58 83.8 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.427 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.3 p -62.36 -32.85 73.7 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.487 179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.456 ' O ' HD12 ' B' ' 17' ' ' ILE . 36.1 m-70 -65.63 -46.06 80.7 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.5 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 14.7 mm100 -59.62 -32.04 70.05 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.676 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -78.19 -32.62 50.1 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.514 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.503 ' OD1' HD11 ' B' ' 20' ' ' LEU . 2.3 t70 -70.62 -47.69 58.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.632 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -60.34 -71.53 0.11 Allowed 'Isoleucine or valine' 0 CA--C 1.531 0.237 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.356 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -44.68 -29.8 0.82 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.29 -0.868 . . . . 0.0 112.112 -178.082 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.9 t70 -76.7 -38.77 53.81 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 121.121 0.486 . . . . 0.0 110.303 179.845 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.503 HD11 ' OD1' ' B' ' 16' ' ' ASP . 20.0 mt -70.3 -35.66 73.82 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.305 179.937 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.458 ' HG2' HD11 ' A' ' 20' ' ' LEU . 19.8 mmtt -72.38 -35.66 68.51 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.488 179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.7 ttt180 -61.72 -38.13 86.76 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.404 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 16.9 mm100 -70.21 -42.58 72.15 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.368 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 96.3 m-20 -70.09 -31.81 69.57 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.495 -179.894 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.49 -48.88 79.06 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.976 -0.557 . . . . 0.0 110.536 -179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.0 mt -79.18 -35.31 42.06 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.415 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.789 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.1 mt -62.48 -55.93 22.96 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.408 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.4 tt0 -57.16 -44.08 83.13 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.647 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tm0? -55.11 -31.33 61.16 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.778 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 30.8 mt-30 -86.43 -34.17 20.21 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.18 179.571 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.789 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.7 t -67.52 -33.09 60.09 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.213 0 CA-C-N 115.61 -0.723 . . . . 0.0 110.242 179.758 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.8 ttt180 -61.85 -32.79 73.16 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.439 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.33 -51.61 19.9 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.475 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? -69.91 140.92 53.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.302 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.9 -1.75 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 80.7 m -143.07 33.04 1.36 Allowed 'General case' 0 C--N 1.332 -0.192 0 CA-C-O 121.133 0.492 . . . . 0.0 110.428 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 73.22 -164.7 54.91 Favored Glycine 0 CA--C 1.525 0.664 0 N-CA-C 110.73 -0.948 . . . . 0.0 110.73 179.906 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -84.07 66.43 3.9 Favored Glycine 0 CA--C 1.526 0.743 0 N-CA-C 110.742 -0.943 . . . . 0.0 110.742 -179.903 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.9 p -75.63 -32.83 25.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.262 0 CA-C-O 121.046 0.45 . . . . 0.0 110.246 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 39.0 mt-30 -68.42 -49.83 57.17 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.434 -179.925 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.05 -39.56 94.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.459 179.903 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.8 tp10 -67.49 -45.47 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.477 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.417 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.2 tt0 -64.42 -43.38 94.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.447 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.2 tt0 -61.52 -32.7 72.75 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.426 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 3.0 tttp -81.21 -40.08 24.39 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.493 179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.596 HD23 ' CD1' ' B' ' 17' ' ' ILE . 10.1 mt -61.62 -47.6 84.68 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.512 -179.912 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.417 HD11 ' HG2' ' A' ' 10' ' ' GLU . 50.1 mt -64.79 -52.32 55.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.388 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.0 m -59.41 -38.14 79.82 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.745 -179.669 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 32.8 mt-10 -70.09 -37.44 75.4 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.41 179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.4 tt0 -68.55 -35.0 76.81 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.337 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -62.21 -44.79 95.79 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.39 -179.9 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.3 tp -62.0 -32.56 73.05 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.469 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.415 HD13 ' HB2' ' B' ' 20' ' ' LEU . 6.7 mt -70.82 -32.75 69.91 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.478 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 52.4 mtm-85 -62.43 -51.81 66.03 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.503 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.2 tptt -61.8 -32.82 73.14 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.475 -179.929 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.4 ttt180 -70.88 -43.22 68.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.482 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.5 ttt-85 -69.17 -33.07 72.82 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.458 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 16.5 tt0 -62.54 -37.35 85.76 Favored 'General case' 0 C--N 1.328 -0.333 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.516 -179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 16.7 mm-40 -75.17 -39.66 60.12 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.473 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 45.9 mt -62.1 -36.48 81.84 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.427 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -70.07 -32.29 70.31 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.467 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.8 m-70 -61.81 -54.07 47.29 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.565 -179.882 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.694 ' O ' HD22 ' A' ' 34' ' ' LEU . 34.3 mttt -63.61 -41.58 98.3 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.474 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.737 ' O ' HD23 ' A' ' 34' ' ' LEU . 3.0 tp -61.79 -36.65 81.72 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.421 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.9 tm-20 -83.82 -30.18 26.73 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.71 -179.869 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 26.6 tp60 -79.21 -65.41 1.0 Allowed 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.034 -0.53 . . . . 0.0 110.76 -179.782 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.737 HD23 ' O ' ' A' ' 31' ' ' LEU . 2.6 mm? 61.29 92.01 0.05 Allowed 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.309 -179.756 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.347 0 O-C-N 119.825 -1.797 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.076 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.7 m 60.57 161.91 0.06 Allowed 'General case' 0 N--CA 1.463 0.217 0 CA-C-O 121.105 0.479 . . . . 0.0 110.462 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -127.98 134.67 8.29 Favored Glycine 0 CA--C 1.525 0.672 0 N-CA-C 110.729 -0.949 . . . . 0.0 110.729 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 93.83 -48.99 2.26 Favored Glycine 0 CA--C 1.525 0.667 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.922 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 2.4 ttt 61.28 177.01 0.11 Allowed 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.073 0.463 . . . . 0.0 110.361 179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.13 -28.66 66.76 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.724 -179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 13.5 ttp180 -60.13 -48.17 82.86 Favored 'General case' 0 C--N 1.332 -0.154 0 CA-C-O 121.079 0.466 . . . . 0.0 110.687 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.13 -41.86 98.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.413 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 29.1 m-20 -68.01 -32.94 73.68 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.379 179.887 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.2 m-20 -62.16 -46.25 89.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.769 -0.651 . . . . 0.0 110.322 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 44.1 p -62.37 -33.15 74.17 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.368 179.917 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 16.5 m-70 -64.13 -38.95 92.91 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.406 179.888 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 mm-40 -66.36 -39.03 88.9 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-N 115.696 -0.684 . . . . 0.0 110.608 -179.893 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -60.42 -55.61 31.39 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.633 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t0 -60.33 -40.24 89.95 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.98 -0.554 . . . . 0.0 110.324 179.845 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.596 ' CD1' HD23 ' A' ' 13' ' ' LEU . 16.8 mt -62.8 -74.16 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.302 0 CA-C-N 115.755 -0.657 . . . . 0.0 109.96 179.706 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.41 -31.07 2.43 Favored 'General case' 0 CA--C 1.535 0.376 0 CA-C-N 115.235 -0.893 . . . . 0.0 111.79 -178.189 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.8 t70 -71.75 -36.58 70.46 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 116.002 -0.545 . . . . 0.0 110.275 179.779 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.415 ' HB2' HD13 ' A' ' 20' ' ' LEU . 36.9 mt -68.78 -47.27 66.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.344 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 34.3 mttm -61.77 -41.21 97.41 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.595 -179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -61.88 -35.01 77.07 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.459 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.18 -46.87 13.19 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.383 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.6 m-20 -63.24 -41.91 99.13 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.36 -50.55 71.12 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.346 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.1 mt -66.03 -33.53 76.0 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.307 179.88 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.802 ' O ' HG23 ' B' ' 31' ' ' VAL . 9.9 mt -64.84 -57.22 9.44 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.33 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -58.22 -43.38 87.68 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.592 179.885 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.7 tp-100 -55.58 -31.42 62.2 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.826 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -87.93 -33.85 18.33 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.152 179.703 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.802 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -71.01 -33.17 50.73 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.193 179.798 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmp_? -72.55 -37.44 68.27 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.857 -0.611 . . . . 0.0 110.353 -179.935 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.72 -53.86 14.0 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.439 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.404 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -63.32 98.18 0.15 Allowed 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.347 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.373 0 O-C-N 119.945 -1.722 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.103 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 m 60.87 175.42 0.1 Allowed 'General case' 0 C--N 1.332 -0.189 0 CA-C-O 121.113 0.483 . . . . 0.0 110.497 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 74.71 77.19 0.69 Allowed Glycine 0 CA--C 1.524 0.651 0 N-CA-C 110.786 -0.926 . . . . 0.0 110.786 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 111.74 -32.17 6.57 Favored Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.781 -0.928 . . . . 0.0 110.781 -179.901 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.476 HG21 ' CG ' ' B' ' 6' ' ' MET . 21.9 t -75.17 -31.64 24.92 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.301 0 CA-C-O 120.973 0.415 . . . . 0.0 110.32 -179.906 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.7 mm100 -61.05 -39.94 91.74 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.489 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.49 -42.07 53.82 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.96 -0.563 . . . . 0.0 110.428 179.839 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -61.83 -40.89 96.88 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.406 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 24.7 tt0 -64.25 -33.7 76.43 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.296 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 tm0? -62.6 -32.78 73.85 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.397 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.3 tppt? -73.39 -42.17 62.44 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.454 -179.916 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.454 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.5 mt -62.05 -41.25 97.94 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.454 -179.913 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 20.2 mt -68.05 -55.19 17.53 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.409 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 p -59.66 -34.18 72.51 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.775 -179.673 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 1.4 tp10 -74.59 -43.01 57.65 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.365 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.2 tt0 -66.21 -36.8 83.99 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.428 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.4 t70 -63.78 -37.25 86.65 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.408 -179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -62.53 -44.32 96.65 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.431 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.1 mt -66.83 -31.35 71.91 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.543 179.903 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 75.1 mtt180 -61.11 -49.54 76.87 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.548 -179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 6.8 ttpt -62.21 -42.63 99.48 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.406 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.3 tpt180 -66.26 -32.58 74.08 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.501 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 35.7 ttt180 -65.0 -57.27 9.14 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.466 -179.919 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 9.5 pt-20 -61.09 -31.92 71.59 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.593 -179.822 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 mm-40 -74.7 -33.03 62.34 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.451 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 7.0 mt -68.98 -32.93 72.85 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.457 -179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.0 tmmm? -77.62 -32.81 53.72 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.458 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 28.5 m-70 -66.35 -39.17 89.01 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.348 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 7.1 mmpt? -71.35 -31.69 67.66 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.579 -179.881 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.419 HD12 HD23 ' B' ' 27' ' ' LEU . 12.3 mt -84.16 -32.63 24.52 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.559 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.8 tt0 -88.48 -62.4 1.5 Allowed 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.973 -0.558 . . . . 0.0 110.493 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 14.9 tt0 -61.29 -38.99 88.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.569 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 7.1 mt 61.16 -81.24 0.02 OUTLIER 'General case' 0 C--O 1.232 0.137 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.669 -179.938 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.31 0 O-C-N 119.63 -1.919 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.091 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 5.0 t -99.79 -64.52 1.03 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 121.068 0.461 . . . . 0.0 110.476 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 61.94 162.67 0.24 Allowed Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.801 -0.92 . . . . 0.0 110.801 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.83 31.5 78.47 Favored Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.846 -0.901 . . . . 0.0 110.846 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.476 ' CG ' HG21 ' A' ' 6' ' ' VAL . 3.4 ttt -74.85 -64.9 0.94 Allowed 'General case' 0 C--N 1.331 -0.222 0 CA-C-O 121.113 0.482 . . . . 0.0 110.345 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 66.1 ttt-85 -78.36 -31.51 48.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.478 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.92 -43.3 98.79 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.394 -179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 29.9 mmtt -69.95 -45.27 67.81 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.351 -179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.3 m-20 -66.54 -31.65 72.51 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.522 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 28.0 t70 -60.72 -56.37 22.12 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.48 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.6 t -61.64 -32.97 73.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.471 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.476 ' O ' HD12 ' B' ' 17' ' ' ILE . 18.6 m-70 -62.56 -53.85 48.57 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.482 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 20.2 tm0? -58.23 -31.11 67.05 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.597 -0.729 . . . . 0.0 110.847 -179.794 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 65.6 mt-30 -70.28 -43.96 69.39 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.458 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -62.4 -47.31 84.68 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.535 -179.873 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.1 mp -58.72 -72.13 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.441 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.11 -29.17 1.42 Allowed 'General case' 0 CA--C 1.535 0.371 0 CA-C-N 115.347 -0.842 . . . . 0.0 111.854 -178.233 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.3 t70 -77.37 -36.21 53.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-O 121.134 0.492 . . . . 0.0 110.407 179.882 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.2 mt -71.93 -40.21 68.9 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.519 179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 10.6 mmtp -61.62 -42.97 99.64 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.493 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.6 tpp180 -62.08 -34.61 76.62 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.505 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.57 -53.4 8.68 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.428 179.874 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -61.22 -32.48 72.26 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.468 -179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -64.71 -42.88 94.95 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 6.4 tp -67.46 -47.45 70.08 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.424 179.945 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.8 mp -62.2 -48.08 81.6 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.397 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -59.14 -44.09 92.05 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.414 179.895 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -56.11 -33.56 65.22 Favored 'General case' 0 N--CA 1.464 0.268 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.726 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 44.0 mt-30 -83.75 -34.03 24.93 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.105 179.558 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.8 t -71.26 -33.17 49.7 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.636 -0.711 . . . . 0.0 110.106 179.815 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -64.48 -38.53 91.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.416 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.31 -37.6 74.78 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.434 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 8.3 mt -80.23 -29.88 38.52 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.373 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.396 0 O-C-N 119.878 -1.764 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.074 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.8 m -72.81 -42.04 64.27 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.053 0.454 . . . . 0.0 110.467 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.98 -165.39 38.25 Favored Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.785 -0.926 . . . . 0.0 110.785 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -97.2 58.01 1.19 Allowed Glycine 0 CA--C 1.526 0.753 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 14.9 p -62.12 -31.23 50.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.287 0 CA-C-O 121.009 0.433 . . . . 0.0 110.427 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 60.7 mt-30 -58.4 -42.57 87.43 Favored 'General case' 0 N--CA 1.462 0.141 0 CA-C-N 115.936 -0.574 . . . . 0.0 110.701 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.1 -46.54 77.3 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.166 179.757 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 51.4 mt-10 -65.18 -38.28 90.01 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.749 -0.659 . . . . 0.0 110.361 179.806 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.469 ' HG2' HD11 ' A' ' 14' ' ' ILE . 10.4 tt0 -70.72 -33.16 70.56 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.3 179.905 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 11.1 mt-30 -61.21 -32.52 72.29 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.913 -0.585 . . . . 0.0 110.438 179.851 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.5 mmtp -81.74 -32.39 31.57 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.454 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 8.5 mt -73.84 -48.33 31.98 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.445 -179.916 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.469 HD11 ' HG2' ' A' ' 10' ' ' GLU . 48.0 mt -62.56 -51.66 69.47 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.29 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.241 179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 97.2 p -59.26 -32.14 69.72 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.659 -179.664 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 -71.68 -45.82 60.76 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.341 179.83 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.4 tt0 -67.45 -36.94 82.19 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.407 179.906 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.4 t0 -62.01 -36.43 81.52 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.38 179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.527 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.6 tt -66.62 -35.98 81.49 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.287 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -72.67 -32.24 65.68 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.425 179.871 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -61.72 -43.4 98.93 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.465 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -68.05 -33.9 75.43 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.292 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.04 -34.01 74.53 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.422 179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 38.8 ttt-85 -69.26 -41.46 76.87 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.365 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 11.5 tt0 -66.78 -35.75 80.82 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.418 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -67.94 -36.26 79.83 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.398 -179.938 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.414 HD23 ' HA ' ' A' ' 27' ' ' LEU . 57.7 mt -64.1 -43.92 93.89 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.465 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.64 -34.66 78.73 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.47 179.914 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.9 m-70 -62.69 -32.99 74.18 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.438 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 16.7 tttp -79.89 -37.89 33.79 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.571 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.6 tt -67.48 -45.33 76.2 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.377 -179.951 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -69.25 -31.02 69.28 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.645 -179.925 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 6.2 mm100 -64.36 -71.09 0.19 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.49 -179.858 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.9 mt -132.0 34.31 3.84 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.435 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.369 0 O-C-N 119.817 -1.802 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.09 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 14.7 m -71.59 -36.61 70.9 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-O 121.033 0.444 . . . . 0.0 110.389 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 107.74 -103.68 1.96 Allowed Glycine 0 CA--C 1.524 0.633 0 N-CA-C 110.791 -0.924 . . . . 0.0 110.791 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -122.61 96.4 0.56 Allowed Glycine 0 CA--C 1.523 0.592 0 N-CA-C 110.832 -0.907 . . . . 0.0 110.832 179.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 43.5 ttp -70.82 -63.69 1.05 Allowed 'General case' 0 C--N 1.331 -0.205 0 CA-C-O 121.088 0.47 . . . . 0.0 110.395 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -60.61 -29.08 69.0 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.721 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.34 58.33 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 116.106 -0.497 . . . . 0.0 110.236 -179.917 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 7.3 mmtp -63.06 -36.73 84.55 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.438 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 10.9 m120 -69.63 -36.29 75.99 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.299 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -61.81 -44.25 97.22 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.509 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 1.2 p -62.01 -32.77 73.29 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.421 179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 14.3 m-70 -65.24 -40.73 94.4 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.437 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -66.93 -36.59 82.58 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.655 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -61.8 -46.23 90.4 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.498 -179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -61.58 -39.03 89.7 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.259 179.896 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.532 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.1 mt -62.14 -74.91 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.279 0 CA-C-N 115.557 -0.747 . . . . 0.0 109.964 179.676 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.532 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.5 m-20 -45.5 -29.97 1.3 Allowed 'General case' 0 CA--C 1.534 0.355 0 CA-C-N 115.228 -0.896 . . . . 0.0 111.684 -178.306 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.4 t70 -73.26 -39.94 65.02 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.016 -0.538 . . . . 0.0 110.193 179.804 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 39.7 mt -64.69 -39.15 93.17 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.317 179.817 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 12.3 mttm -65.95 -32.36 73.81 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.73 -0.668 . . . . 0.0 110.469 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 46.7 ttt85 -62.19 -51.41 67.91 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -66.9 -44.42 80.84 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.425 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.55 ' HA ' HD12 ' B' ' 27' ' ' LEU . 3.1 m-20 -65.03 -33.71 76.68 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.556 -179.903 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.8 -55.57 28.62 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.529 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 3.4 mp -62.79 -32.11 73.22 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.413 -179.872 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.881 ' O ' HG23 ' B' ' 31' ' ' VAL . 17.3 mt -61.33 -63.0 1.43 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.547 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.5 tp10 -58.3 -44.53 88.6 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.56 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.1 tt0 -55.35 -31.85 62.07 Favored 'General case' 0 N--CA 1.465 0.297 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.884 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 3.8 tp-100 -86.87 -34.65 19.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.019 179.66 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.881 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.5 t -69.1 -33.23 57.55 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.662 -0.699 . . . . 0.0 110.136 179.82 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.71 -32.85 73.09 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.416 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -65.31 -38.56 90.56 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.919 -0.582 . . . . 0.0 110.459 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.409 ' HA ' HD13 ' B' ' 34' ' ' LEU . 4.0 mm? -87.7 179.19 6.55 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.319 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.299 0 O-C-N 119.764 -1.835 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.092 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.6 p -62.16 139.45 58.47 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.144 0.497 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -156.96 48.26 0.46 Allowed Glycine 0 CA--C 1.526 0.768 0 N-CA-C 110.732 -0.947 . . . . 0.0 110.732 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 151.79 47.64 0.02 OUTLIER Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.841 -0.904 . . . . 0.0 110.841 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -88.91 -34.81 7.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.26 0 CA-C-O 121.039 0.447 . . . . 0.0 110.36 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -62.35 -35.05 77.91 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.379 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.25 -46.37 13.78 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.41 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.7 tt0 -64.96 -34.22 77.9 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.432 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 25.4 tt0 -76.36 -44.55 35.94 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.387 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 8.0 tt0 -62.11 -34.15 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.4 ttpt -68.7 -37.63 79.67 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.371 -179.931 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.767 HD22 ' HB3' ' B' ' 13' ' ' HIS . 9.5 mt -62.95 -39.9 96.03 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.45 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.6 mt -66.97 -56.75 12.59 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.265 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 49.7 m -60.53 -30.9 70.03 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.731 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 7.1 mm-40 -61.4 -58.12 9.48 Favored 'General case' 0 C--O 1.232 0.162 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.507 -179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -61.41 -31.6 71.53 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.551 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.5 t70 -64.6 -34.81 79.13 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.324 179.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 14.7 mt -67.0 -43.16 83.64 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.257 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.4 mt -63.74 -33.43 75.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.297 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 82.2 mtt-85 -62.76 -40.3 96.84 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.387 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 23.9 mtmt -62.64 -39.03 92.55 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.4 179.8 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 tpt180 -66.22 -32.79 74.43 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.432 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.6 ttt-85 -61.78 -44.17 97.4 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.439 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 3.6 tp10 -70.84 -42.36 70.27 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.385 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 24.1 mt-30 -64.34 -35.24 80.23 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.36 179.888 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 19.6 mt -62.56 -42.22 99.4 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.329 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.6 mttt -62.68 -33.59 75.38 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.372 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 21.6 m-70 -67.72 -36.66 81.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.393 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 37.5 mttt -62.45 -45.45 93.03 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.435 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.535 HD12 HG22 ' B' ' 31' ' ' VAL . 1.8 tt -63.52 -45.62 89.79 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.378 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 3.4 tm-20 -64.19 -53.01 56.1 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.395 179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 30.1 mt-30 -67.56 -69.91 0.29 Allowed 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.765 -0.652 . . . . 0.0 110.494 179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 5.6 mt -80.32 107.71 13.33 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.471 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.329 0 O-C-N 119.855 -1.778 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.7 t -141.06 106.07 4.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-O 121.123 0.487 . . . . 0.0 110.385 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 175.63 -89.04 0.08 OUTLIER Glycine 0 CA--C 1.526 0.766 0 N-CA-C 110.709 -0.956 . . . . 0.0 110.709 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -100.55 35.23 4.97 Favored Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.0 ptm -62.31 -30.1 70.91 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 120.931 0.396 . . . . 0.0 110.664 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 36.7 ttt-85 -61.43 -39.98 92.78 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.089 -0.505 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 44.1 mtm-85 -71.64 -44.13 64.9 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.481 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 18.1 mtpp -63.6 -48.13 78.62 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.392 179.941 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 32.2 m-80 -62.34 -33.69 75.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.455 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -70.24 -40.38 74.49 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.472 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.2 m -63.0 -36.51 83.79 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.43 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.767 ' HB3' HD22 ' A' ' 13' ' ' LEU . 86.8 m-70 -68.31 -32.88 73.33 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.535 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.8 mt-30 -63.54 -44.25 94.75 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.452 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mt-30 -62.25 -46.75 87.41 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.399 179.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -61.79 -39.78 92.9 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.151 179.867 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.512 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.8 mm -61.77 -74.02 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-N 115.662 -0.699 . . . . 0.0 109.96 179.748 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.512 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.0 m-20 -46.68 -29.23 1.78 Allowed 'General case' 0 CA--C 1.535 0.373 0 CA-C-N 115.129 -0.941 . . . . 0.0 111.652 -178.178 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 17.2 t70 -73.98 -36.9 64.59 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.251 179.823 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.6 mt -69.55 -49.97 49.22 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.435 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.423 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 29.2 mttt -61.37 -36.54 80.52 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.532 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . 0.461 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.7 ttt-85 -62.18 -41.6 98.48 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.406 -179.858 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 8.1 mm100 -72.75 -50.63 23.33 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.466 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.3 m-20 -63.46 -31.87 73.16 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.546 -179.927 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -66.23 0.57 Allowed 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.523 -179.915 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.461 HD23 ' O ' ' B' ' 22' ' ' ARG . 2.6 pp -60.44 -30.08 69.42 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.789 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.82 ' O ' HG23 ' B' ' 31' ' ' VAL . 14.7 mt -61.4 -56.61 18.42 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.477 -179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -58.3 -44.24 88.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.657 -179.952 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -54.2 -30.72 50.85 Favored 'General case' 0 N--CA 1.466 0.371 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.982 -179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 8.5 mm100 -89.61 -33.59 16.62 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.158 179.792 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.82 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.3 t -71.01 -33.2 50.84 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.126 179.91 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 tpt180 -66.35 -38.72 88.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.438 -179.92 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.81 -67.21 0.8 Allowed 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.466 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.475 ' N ' HD12 ' B' ' 34' ' ' LEU . 10.9 mp -62.2 -65.47 0.68 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.378 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.354 0 O-C-N 119.865 -1.772 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.228 -0.027 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 19.0 p -160.07 153.0 21.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-O 121.087 0.47 . . . . 0.0 110.519 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.09 67.62 0.01 OUTLIER Glycine 0 CA--C 1.525 0.67 0 N-CA-C 110.737 -0.945 . . . . 0.0 110.737 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -165.9 34.25 0.24 Allowed Glycine 0 CA--C 1.524 0.621 0 N-CA-C 110.763 -0.935 . . . . 0.0 110.763 179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.3 p -72.34 -32.67 43.33 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.278 0 CA-C-O 121.062 0.458 . . . . 0.0 110.228 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -62.21 -49.94 73.76 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.467 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.85 -46.41 88.04 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.382 -179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.8 tt0 -64.58 -38.91 92.63 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.487 179.93 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -70.95 -34.35 71.37 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.38 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.411 ' HA ' HD12 ' A' ' 14' ' ' ILE . 1.5 tp-100 -62.04 -32.82 73.36 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.46 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.6 mtmm -78.65 -38.81 38.7 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.519 179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.435 HD23 ' CD1' ' B' ' 17' ' ' ILE . 4.6 mt -61.62 -43.01 99.65 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.531 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.411 HD12 ' HA ' ' A' ' 11' ' ' GLN . 15.6 mt -63.9 -55.44 22.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.249 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.263 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.5 m -60.43 -33.68 72.87 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.932 -0.577 . . . . 0.0 110.648 -179.666 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 9.7 tp10 -67.5 -35.98 80.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 5.3 tm-20 -66.82 -39.17 87.59 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.462 179.92 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -62.34 -40.24 95.73 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.3 tp -62.51 -33.07 74.15 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.291 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.2 mt -68.66 -36.54 78.71 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.39 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 45.1 mtm180 -61.92 -37.61 85.31 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.396 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 37.3 mttt -77.61 -31.31 52.83 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.465 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.1 tpt180 -60.95 -57.56 12.14 Favored 'General case' 0 C--N 1.332 -0.172 0 CA-C-N 115.967 -0.56 . . . . 0.0 110.558 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.22 -31.5 71.28 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.626 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 19.3 tt0 -62.07 -41.35 98.08 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.271 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 41.6 tt0 -79.37 -32.95 43.26 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.36 179.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 17.2 mt -62.88 -54.25 41.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.347 179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.05 -32.6 72.23 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.481 179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -63.22 -33.09 74.74 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.338 179.913 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 28.2 mttt -72.19 -35.7 69.02 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.35 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.472 HD12 ' HA ' ' A' ' 31' ' ' LEU . 8.5 tp -62.04 -53.11 60.13 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.433 179.945 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.3 pt-20 -61.76 -31.04 71.2 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.562 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -63.19 -40.8 98.55 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.391 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.7 mm? -84.18 85.53 7.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.267 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.339 0 O-C-N 119.868 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.112 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 67.9 m -69.75 -52.44 25.34 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 121.065 0.459 . . . . 0.0 110.391 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 163.49 -111.48 0.47 Allowed Glycine 0 CA--C 1.525 0.71 0 N-CA-C 110.7 -0.96 . . . . 0.0 110.7 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -146.01 34.27 1.44 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.731 -0.948 . . . . 0.0 110.731 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -60.78 -32.52 71.84 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.083 0.468 . . . . 0.0 110.651 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 9.1 ttm180 -69.85 -33.16 71.9 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.506 179.926 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 42.1 mtt180 -63.18 -54.31 39.64 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.403 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -62.41 -44.04 97.38 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.381 -179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -66.79 -31.65 72.42 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.53 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -60.96 -46.09 92.1 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.525 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 40.5 p -63.47 -33.43 75.56 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.364 179.933 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 31.0 m-70 -66.79 -36.76 83.13 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.497 179.89 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -70.19 -33.79 72.15 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.529 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -60.54 -54.01 50.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.651 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.404 ' OD1' HD11 ' B' ' 20' ' ' LEU . 4.9 t70 -62.2 -41.1 98.05 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.34 179.787 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.481 HG22 ' N ' ' B' ' 18' ' ' ASP . 12.6 mt -62.14 -70.1 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.648 -0.705 . . . . 0.0 110.073 179.852 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.481 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.49 -37.72 5.54 Favored 'General case' 0 CA--C 1.533 0.312 0 CA-C-N 115.353 -0.839 . . . . 0.0 111.707 -178.112 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.2 t0 -64.51 -39.05 93.05 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.306 0.574 . . . . 0.0 109.844 179.575 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.404 HD11 ' OD1' ' B' ' 16' ' ' ASP . 38.2 mt -75.57 -35.41 60.63 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.115 179.657 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 11.9 tttm -73.27 -38.4 65.94 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.603 -0.726 . . . . 0.0 110.502 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 14.4 mtp180 -61.71 -42.14 98.54 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.473 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.52 ' OE1' HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -68.33 -32.46 72.59 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.43 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 59.1 m-20 -80.81 -31.66 35.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.516 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.86 -42.24 97.49 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.592 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 19.1 mt -78.56 -32.55 47.87 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.454 179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.724 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.0 mt -62.53 -56.37 18.59 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.365 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -60.56 -31.28 70.4 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.794 -179.865 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 34.5 mt-30 -60.08 -36.19 76.84 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.489 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 13.1 tt0 -84.53 -36.53 22.11 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.381 179.949 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.724 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.4 t -62.75 -36.07 73.67 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.324 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.129 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.8 mmt180 -66.34 -40.23 89.73 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.419 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.42 -33.7 67.3 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.394 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 7.2 mp -115.06 91.64 3.68 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.39 -179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.335 0 O-C-N 119.756 -1.84 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.144 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 10.4 m -71.29 158.96 35.46 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.029 0.442 . . . . 0.0 110.474 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -164.05 78.03 0.15 Allowed Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.746 -0.942 . . . . 0.0 110.746 179.898 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 160.63 -57.16 0.31 Allowed Glycine 0 CA--C 1.526 0.719 0 N-CA-C 110.684 -0.966 . . . . 0.0 110.684 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.5 p -62.02 -32.33 54.04 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.243 0 CA-C-O 121.073 0.463 . . . . 0.0 110.257 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 36.1 mt-30 -61.72 -42.8 99.43 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.53 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.54 -44.53 96.89 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.486 179.914 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.9 mp0 -71.85 -32.93 68.01 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.75 -0.659 . . . . 0.0 110.375 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.4 tt0 -71.55 -40.78 69.8 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.457 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.507 ' HA ' HD12 ' A' ' 14' ' ' ILE . 0.0 OUTLIER -61.86 -32.0 72.31 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.778 -0.647 . . . . 0.0 110.394 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.3 tptt -72.19 -32.73 67.06 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.51 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.407 HD22 ' HB3' ' B' ' 13' ' ' HIS . 2.0 mt -72.15 -39.15 68.95 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.526 -179.935 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 11' ' ' GLN . 37.8 mt -64.16 -53.01 48.82 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.286 179.941 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 59.0 p -59.65 -32.17 70.2 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.582 -179.777 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -64.91 -35.56 81.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.265 179.834 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 39.1 tt0 -70.27 -42.72 71.76 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.328 179.874 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.4 t0 -62.34 -39.75 94.11 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.334 179.875 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.403 HD23 ' O ' ' A' ' 19' ' ' LEU . 4.8 tt -62.79 -37.75 87.94 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.279 179.849 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.413 HD21 ' CG ' ' B' ' 21' ' ' LYS . 9.5 mt -63.05 -33.95 76.53 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.689 -0.687 . . . . 0.0 110.182 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 5.0 mtt85 -64.77 -37.05 86.3 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.166 179.889 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.2 mttp -62.4 -41.92 99.04 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.304 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.5 tpt180 -62.71 -34.99 78.3 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.282 179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -62.88 -53.43 54.27 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.323 179.923 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -67.29 -35.79 80.2 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.331 179.942 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tt0 -61.4 -39.44 90.74 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.426 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.5 mt -62.75 -51.31 67.65 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.354 179.784 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 42.1 tttm -62.87 -38.78 92.25 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.253 179.904 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.0 m-70 -66.02 -32.32 73.73 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.508 179.896 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.4 tptm -63.5 -37.87 88.95 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.44 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.459 HD13 HG13 ' B' ' 31' ' ' VAL . 8.6 tp -74.42 -52.22 12.68 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.541 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -99.17 38.0 1.47 Allowed 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.539 -179.919 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 19.3 pt20 -61.06 -30.39 70.3 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.651 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 22.0 mt -147.41 30.88 0.91 Allowed 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.365 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.303 -1.421 0 O-C-N 119.89 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 18.5 p -144.73 32.97 1.14 Allowed 'General case' 0 C--N 1.33 -0.254 0 CA-C-O 121.071 0.462 . . . . 0.0 110.416 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 125.42 171.06 13.17 Favored Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -62.11 102.1 0.44 Allowed Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.79 -0.924 . . . . 0.0 110.79 -179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 73.3 mtm -79.57 -62.85 1.56 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-O 121.076 0.465 . . . . 0.0 110.36 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 21.3 ttt85 -62.37 -32.88 73.75 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.445 -179.898 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -63.3 -54.07 42.87 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tttp -62.12 -34.68 76.8 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.434 179.9 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 18.7 m-80 -67.6 -35.26 78.63 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.462 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -69.49 -37.64 77.3 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 48.3 p -69.33 -35.93 76.42 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.445 -179.887 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.407 ' HB3' HD22 ' A' ' 13' ' ' LEU . 50.4 m-70 -62.47 -35.1 78.27 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.384 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 10.2 mm100 -70.41 -36.18 73.88 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.609 -179.921 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 4.9 tt0 -61.79 -54.45 42.09 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.552 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t0 -61.38 -38.97 88.97 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.198 179.786 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.491 HG22 ' N ' ' B' ' 18' ' ' ASP . 15.3 mt -62.51 -72.4 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.3 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.888 179.669 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.491 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -47.73 -28.48 2.5 Favored 'General case' 0 CA--C 1.534 0.363 0 CA-C-N 115.128 -0.942 . . . . 0.0 111.725 -178.134 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.2 t70 -76.43 -31.64 57.99 Favored 'General case' 0 C--N 1.332 -0.189 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.549 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.2 mt -74.13 -34.61 63.96 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.056 -0.52 . . . . 0.0 110.352 179.877 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.413 ' CG ' HD21 ' A' ' 20' ' ' LEU . 34.8 mttp -69.61 -47.53 63.19 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.548 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ptt180 -59.11 -32.09 69.51 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.626 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 55.0 tp60 -77.83 -46.45 21.47 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.206 179.864 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 92.6 m-20 -63.22 -33.42 75.45 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.376 179.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.67 -32.92 73.09 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.401 179.883 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -72.3 -37.97 68.85 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.486 179.877 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.704 ' O ' HG23 ' B' ' 31' ' ' VAL . 92.2 mt -63.6 -50.67 68.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.368 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -60.46 -31.45 70.45 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.679 179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -59.6 -47.36 85.89 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.517 179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -69.47 -33.57 73.09 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.289 179.728 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.704 HG23 ' O ' ' B' ' 27' ' ' LEU . 39.0 t -69.68 -34.31 60.53 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.151 179.897 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.2 ttm180 -67.5 -32.2 72.86 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.468 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.88 32.95 2.71 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.445 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 14.9 mt -144.87 92.63 2.3 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.403 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.329 0 O-C-N 119.977 -1.702 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.05 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.3 m -149.77 -69.03 0.2 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-O 121.112 0.482 . . . . 0.0 110.407 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -106.72 -102.28 2.79 Favored Glycine 0 CA--C 1.525 0.699 0 N-CA-C 110.719 -0.952 . . . . 0.0 110.719 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -128.11 58.59 0.7 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.685 -0.966 . . . . 0.0 110.685 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -75.86 -32.6 24.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.261 0 CA-C-O 121.071 0.462 . . . . 0.0 110.334 -179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 50.5 mt-30 -61.55 -34.14 75.06 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.53 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -79.19 -45.16 20.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.461 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 10.6 tt0 -62.42 -33.37 74.66 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.351 179.928 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.676 ' OE2' HD11 ' A' ' 14' ' ' ILE . 3.9 tt0 -78.01 -32.02 50.86 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.45 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 tp60 -60.2 -35.17 74.79 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.587 -179.865 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.7 ptpt -81.83 -29.65 32.51 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.649 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.82 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.0 mt -75.73 -43.93 44.46 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.16 -0.473 . . . . 0.0 110.391 179.904 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.676 HD11 ' OE2' ' A' ' 10' ' ' GLU . 11.1 mt -62.48 -49.96 81.76 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.346 179.797 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.3 t -57.52 -37.9 73.77 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.85 -179.541 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 17.5 tt0 -65.62 -43.18 90.35 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.257 179.79 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -61.79 -39.7 92.65 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.24 179.865 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 27.6 t70 -60.97 -33.84 73.83 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.338 179.897 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.497 ' C ' HD23 ' A' ' 19' ' ' LEU . 8.9 tt -62.67 -45.16 94.09 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.751 -0.659 . . . . 0.0 110.011 179.804 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 7.1 mt -72.92 -33.9 66.25 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.679 -0.692 . . . . 0.0 110.196 179.688 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.3 mtt180 -64.25 -44.22 92.46 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.242 179.886 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 2.9 tmmm? -62.27 -34.36 76.4 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.389 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 54.5 ttt180 -70.37 -33.52 71.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.392 179.695 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 22.7 ttp85 -65.47 -55.52 17.48 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.623 -0.717 . . . . 0.0 110.369 179.925 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 9.6 pt-20 -61.56 -31.81 71.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.569 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 45.6 tt0 -66.73 -40.71 88.47 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.39 179.887 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 51.8 mt -65.16 -39.04 92.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.42 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 3.7 tmtt? -69.4 -38.86 78.15 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.806 -0.633 . . . . 0.0 110.429 179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 34.3 m-70 -64.86 -39.77 94.09 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.386 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.7 ttpp -61.35 -51.39 69.01 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.544 179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.525 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.1 tt -61.26 -36.55 80.31 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.436 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 19.1 tt0 -60.13 -54.63 43.65 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.631 -179.87 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -99.98 32.31 2.98 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.544 -179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.466 HD13 ' HA ' ' A' ' 34' ' ' LEU . 4.5 mm? 59.72 165.21 0.06 Allowed 'General case' 0 C--N 1.332 -0.165 0 CA-C-N 115.93 -0.577 . . . . 0.0 110.644 179.918 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.886 -1.759 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 0.023 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 8.7 t -108.95 -47.14 3.49 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-O 121.017 0.437 . . . . 0.0 110.428 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 111.09 -36.48 4.2 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.778 -0.929 . . . . 0.0 110.778 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.45 -32.52 54.85 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.692 -0.963 . . . . 0.0 110.692 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 29.0 ttp -61.95 -56.53 18.26 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-O 121.073 0.463 . . . . 0.0 110.442 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.24 -33.09 75.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.478 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -68.46 -54.66 15.5 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.412 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.04 -41.32 98.0 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.38 179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 1.1 m-80 -62.85 -35.23 79.28 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.434 179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 19.6 t70 -63.19 -43.7 97.43 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.481 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 52.2 p -64.78 -33.02 75.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.484 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.82 ' HB3' HD22 ' A' ' 13' ' ' LEU . 40.7 m-70 -64.54 -36.47 84.33 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.364 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.3 mt-30 -69.79 -40.88 75.73 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.5 -179.951 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.2 tt0 -62.57 -41.86 99.2 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.521 -179.907 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.2 -39.59 90.78 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.355 179.908 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.514 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -61.66 -75.03 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.782 -0.645 . . . . 0.0 109.978 179.678 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.514 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.91 -29.69 1.48 Allowed 'General case' 0 CA--C 1.532 0.277 0 CA-C-N 115.229 -0.896 . . . . 0.0 111.704 -178.381 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.83 -39.9 66.2 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.125 179.669 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 41.2 mt -65.93 -41.12 91.75 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.68 -0.691 . . . . 0.0 110.236 179.774 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.0 tppp? -61.75 -33.39 73.98 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 25.2 ttp180 -63.63 -55.14 25.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.527 -179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.465 HE22 HD11 ' B' ' 27' ' ' LEU . 0.0 OUTLIER -62.73 -43.65 98.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.403 -179.941 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.6 m-20 -61.88 -34.49 76.11 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -67.22 -32.66 73.86 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.423 179.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.47 ' HA ' HD13 ' B' ' 26' ' ' LEU . 1.9 mm? -69.94 -40.23 75.6 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.824 ' O ' HG23 ' B' ' 31' ' ' VAL . 13.9 mt -62.49 -54.33 41.56 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.343 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.3 tp10 -58.55 -43.99 89.51 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.622 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.2 tp-100 -54.36 -40.01 67.68 Favored 'General case' 0 N--CA 1.465 0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.862 -179.824 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 40.7 mm-40 -75.92 -33.66 59.89 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.12 179.463 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.824 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -71.59 -32.79 46.95 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.219 0 CA-C-N 115.685 -0.688 . . . . 0.0 110.211 179.777 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -69.71 -36.6 76.07 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.368 179.879 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.3 -35.52 79.29 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.377 -179.898 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.453 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.6 mm? -91.54 -66.53 0.92 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.297 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.867 -1.77 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.229 -0.008 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.4 m 63.58 -79.38 0.03 OUTLIER 'General case' 0 N--CA 1.464 0.245 0 O-C-N 123.398 0.437 . . . . 0.0 110.691 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 87.1 122.74 1.6 Allowed Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.821 -0.912 . . . . 0.0 110.821 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 60.27 30.83 71.86 Favored Glycine 0 CA--C 1.525 0.677 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 13.5 p -75.71 -33.9 27.34 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-O 121.043 0.449 . . . . 0.0 110.273 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 -69.52 -32.73 71.75 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.481 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.59 -55.09 12.76 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.464 -179.934 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.1 pt-20 -61.3 -31.54 71.38 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.704 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.2 tt0 -61.16 -57.3 13.05 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.621 -179.854 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 9.7 pt20 -61.05 -30.56 70.39 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.707 -179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -77.57 -32.37 53.7 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.055 -0.521 . . . . 0.0 110.488 -179.897 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.716 HD22 ' HB3' ' B' ' 13' ' ' HIS . 20.6 mt -73.72 -42.51 61.1 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.544 -179.869 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 25.1 mt -63.3 -51.1 75.27 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.313 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.366 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 41.8 t -58.08 -44.48 87.57 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.754 -179.443 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 19.2 tt0 -67.68 -46.75 71.41 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.247 179.807 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 11.7 tt0 -62.49 -32.65 73.59 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.71 -0.677 . . . . 0.0 110.36 179.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.9 t70 -61.71 -40.14 93.98 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.389 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.464 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.0 tt -62.62 -50.96 69.16 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.185 179.784 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.546 HD21 ' HG2' ' B' ' 21' ' ' LYS . 9.9 mt -63.58 -32.63 74.15 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.274 179.748 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.5 mtp180 -61.72 -35.13 77.17 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.37 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -68.61 -43.67 75.91 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.388 179.744 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -44.02 82.71 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.218 179.828 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.688 ' HG3' HD23 ' B' ' 20' ' ' LEU . 0.1 OUTLIER -60.64 -35.55 76.47 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.501 -179.967 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 12.4 mt-10 -61.5 -45.77 92.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.595 -179.831 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 -61.16 -43.7 98.47 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.793 -0.639 . . . . 0.0 110.499 -179.856 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 48.1 mt -66.94 -32.43 73.66 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.551 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 13.4 ttmt -80.54 -32.62 36.7 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.471 -179.947 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 27.7 m-70 -61.76 -31.93 72.16 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.548 -179.879 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.7 ttmm -83.82 -47.57 10.97 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.509 -179.813 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.443 HD22 ' HA ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -65.35 -44.98 85.98 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.443 -179.833 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 9.1 tt0 -61.82 -31.7 71.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.631 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 4.6 tt0 -60.99 -31.93 71.51 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.989 -0.551 . . . . 0.0 110.593 -179.888 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.8 mt 61.2 -81.38 0.02 OUTLIER 'General case' 0 N--CA 1.462 0.146 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.61 -179.893 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 119.783 -1.823 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.102 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 15.2 p -128.44 71.26 1.39 Allowed 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.273 0.559 . . . . 0.0 110.411 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -87.47 92.65 1.82 Allowed Glycine 0 CA--C 1.524 0.629 0 N-CA-C 110.81 -0.916 . . . . 0.0 110.81 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 128.13 -40.94 1.65 Allowed Glycine 0 CA--C 1.525 0.715 0 N-CA-C 110.608 -0.997 . . . . 0.0 110.608 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 39.8 mtm -62.09 -31.57 72.03 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 120.979 0.419 . . . . 0.0 110.474 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.99 -37.5 82.71 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.59 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 25.0 mtt-85 -72.06 -33.28 67.83 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.369 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.3 mmtt -74.32 -41.04 61.77 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.383 -179.921 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 13.4 m-80 -72.29 -35.9 68.81 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.415 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 25.8 t0 -62.26 -37.06 84.02 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.275 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.3 m -73.32 -30.29 63.26 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.51 179.923 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.716 ' HB3' HD22 ' A' ' 13' ' ' LEU . 21.0 m-70 -59.6 -47.68 84.64 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.626 -179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 19.1 mt-30 -65.67 -48.74 71.08 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.509 -179.849 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 16.1 mt-30 -61.68 -44.58 96.68 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.43 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -60.97 -39.26 88.88 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.368 179.845 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.526 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.0 mt -62.28 -75.75 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.037 179.708 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.526 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.82 -32.58 2.65 Favored 'General case' 0 CA--C 1.534 0.344 0 CA-C-N 115.194 -0.912 . . . . 0.0 111.784 -178.326 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 38.1 t70 -70.26 -37.74 74.95 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.026 -0.534 . . . . 0.0 110.251 179.762 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.688 HD23 ' HG3' ' A' ' 24' ' ' ARG . 12.0 mt -62.13 -60.22 3.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.413 179.851 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.546 ' HG2' HD21 ' A' ' 20' ' ' LEU . 1.7 mmtm -57.3 -31.24 65.46 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.918 -179.839 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 4.0 mmm180 -63.71 -64.91 0.77 Allowed 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.686 -179.754 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.48 -27.27 66.0 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.929 -0.578 . . . . 0.0 111.07 -179.688 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 36.6 m-20 -64.85 -32.79 74.65 Favored 'General case' 0 C--N 1.332 -0.155 0 CA-C-O 121.032 0.444 . . . . 0.0 110.344 179.877 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.21 -47.19 37.0 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.126 179.772 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.2 mp -69.36 -33.94 73.83 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.741 -0.663 . . . . 0.0 110.316 179.777 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.846 ' O ' HG23 ' B' ' 31' ' ' VAL . 15.1 mt -62.62 -46.44 88.23 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.293 179.822 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.2 tt0 -57.67 -44.46 85.74 Favored 'General case' 0 N--CA 1.463 0.214 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.566 179.926 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 44.2 mt-30 -56.58 -36.65 69.6 Favored 'General case' 0 N--CA 1.464 0.252 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.683 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -81.4 -36.34 29.65 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.189 179.66 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.846 HG23 ' O ' ' B' ' 27' ' ' LEU . 49.1 t -69.14 -31.88 51.83 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.244 179.81 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.2 tpt180 -60.71 -33.73 73.31 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.73 -179.898 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.99 -70.3 0.74 Allowed 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.655 -179.916 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.494 HD21 ' HA ' ' B' ' 31' ' ' VAL . 60.8 mt 61.0 100.4 0.03 OUTLIER 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.451 -179.883 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.374 0 O-C-N 119.744 -1.847 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.054 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 7.2 m -100.91 -63.53 1.13 Allowed 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 121.068 0.461 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.83 93.0 0.47 Allowed Glycine 0 CA--C 1.523 0.583 0 N-CA-C 110.71 -0.956 . . . . 0.0 110.71 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 109.05 -43.95 1.6 Allowed Glycine 0 CA--C 1.524 0.654 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.919 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.9 t -70.49 -35.04 60.07 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-O 121.094 0.473 . . . . 0.0 110.318 179.85 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.7 tt0 -67.9 -34.63 77.01 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.37 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -69.47 -40.7 76.96 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.371 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 27.8 mt-10 -74.08 -33.68 63.74 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.482 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 14.3 tt0 -64.53 -50.48 67.17 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.485 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 30.5 tt0 -62.31 -32.82 73.62 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.5 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.2 tttm -67.8 -37.68 82.3 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.393 179.924 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.582 HD23 ' CD1' ' B' ' 17' ' ' ILE . 7.1 mt -65.05 -39.29 93.09 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.432 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 67.1 mt -67.98 -55.72 15.58 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.207 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.331 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.6 p -59.68 -33.25 71.34 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.628 -179.761 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.8 mm-40 -71.66 -47.69 52.6 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.317 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 12.2 tt0 -66.56 -36.33 82.41 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.347 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 23.6 t70 -60.33 -31.71 70.56 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.671 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.74 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.2 tt -73.77 -37.09 65.11 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.439 179.915 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.2 mt -67.37 -47.56 70.03 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.396 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 14.6 ptm180 -60.94 -31.64 71.18 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.666 -179.884 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 28.6 tttm -64.92 -41.48 95.51 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.456 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 42.3 ttt85 -65.96 -32.69 74.32 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.452 179.892 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 11.8 ttt-85 -62.13 -41.16 97.99 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.447 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 8.2 tt0 -68.59 -35.79 77.83 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.395 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.0 tp60 -74.44 -35.18 63.34 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.404 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.473 HD13 ' HB2' ' B' ' 27' ' ' LEU . 21.7 mt -63.79 -37.31 86.9 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.435 179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 5.6 mmtp -68.6 -41.24 79.87 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.509 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.3 m-70 -63.41 -36.39 83.58 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.436 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 2.9 tptt -63.62 -36.27 83.27 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.47 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 7.9 mt -72.48 -39.56 67.6 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.524 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 37.8 mm-40 -69.13 -36.71 77.76 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.455 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 10.4 mt-30 -77.88 -47.02 19.73 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.394 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 84.6 mt -111.89 87.67 2.62 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.452 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.315 0 O-C-N 119.845 -1.784 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.118 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 57.4 m -127.19 -50.9 1.42 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.453 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 166.23 -103.53 0.21 Allowed Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -63.2 -32.61 84.74 Favored Glycine 0 CA--C 1.525 0.669 0 N-CA-C 110.772 -0.931 . . . . 0.0 110.772 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 19.4 mtt 61.15 -177.84 0.11 Allowed 'General case' 0 C--N 1.331 -0.204 0 CA-C-O 121.112 0.482 . . . . 0.0 110.566 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 35.3 mtt180 -62.08 -27.9 69.24 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.858 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 7.2 mmp_? -58.24 -50.32 73.98 Favored 'General case' 0 N--CA 1.463 0.196 0 CA-C-N 116.204 -0.453 . . . . 0.0 110.818 -179.763 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 16.9 mmtt -67.0 -35.41 79.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.921 -0.582 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 48.9 m-20 -61.35 -39.54 90.99 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.537 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 12.6 t70 -65.84 -53.11 44.24 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.36 -179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 72.2 p -66.2 -31.15 71.81 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.624 179.893 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -60.51 -38.04 83.08 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.56 -179.934 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 73.5 mt-30 -72.22 -36.92 69.27 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.439 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -64.81 -51.12 63.87 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.446 -179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.9 t0 -60.45 -40.59 91.72 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.946 -0.57 . . . . 0.0 110.42 179.963 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.582 ' CD1' HD23 ' A' ' 13' ' ' LEU . 19.6 mt -62.21 -74.72 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.257 0 CA-C-N 115.69 -0.686 . . . . 0.0 109.971 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.52 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.86 -29.68 1.45 Allowed 'General case' 0 CA--C 1.532 0.263 0 CA-C-N 115.174 -0.921 . . . . 0.0 111.857 -178.256 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 20.2 t70 -73.96 -37.92 64.35 Favored 'General case' 0 C--N 1.332 -0.162 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.267 179.93 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 38.5 mt -66.6 -40.54 88.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.381 179.866 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.522 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 27.1 mttt -61.8 -36.53 81.37 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.452 -179.91 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 44.1 ttt180 -62.0 -53.07 60.74 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.529 -179.858 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 1.1 mm-40 -63.89 -51.56 63.98 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.51 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.04 -30.97 70.63 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.619 -179.877 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.522 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.29 -45.82 92.0 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 116.017 -0.538 . . . . 0.0 110.742 -179.882 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 2.8 mp -73.11 -31.52 64.37 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.673 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.79 ' O ' HG23 ' B' ' 31' ' ' VAL . 94.1 mt -67.06 -58.5 4.79 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.593 -179.836 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.7 pt-20 -58.45 -33.36 69.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.933 -179.74 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.7 mt-30 -61.4 -32.64 72.58 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.452 179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.2 mp0 -94.34 -40.32 10.01 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.393 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.79 HG23 ' O ' ' B' ' 27' ' ' LEU . 40.5 t -62.25 -33.02 56.73 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.201 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.268 179.925 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 43.7 ttt85 -60.78 -32.05 71.39 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.52 -179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -64.24 -32.86 74.61 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.462 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.442 HD13 ' HA ' ' B' ' 34' ' ' LEU . 3.1 mm? -96.84 103.13 15.02 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.334 179.897 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 119.809 -1.807 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.061 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.449 ' HA ' ' HE2' ' B' ' 6' ' ' MET . 69.4 m 60.61 102.75 0.02 OUTLIER 'General case' 0 C--N 1.333 -0.143 0 CA-C-O 121.138 0.494 . . . . 0.0 110.473 . . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -122.73 55.1 0.69 Allowed Glycine 0 CA--C 1.525 0.672 0 N-CA-C 110.804 -0.918 . . . . 0.0 110.804 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.85 85.81 0.06 OUTLIER Glycine 0 CA--C 1.525 0.667 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.898 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -75.33 -32.64 26.14 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.258 0 CA-C-O 121.062 0.458 . . . . 0.0 110.309 179.96 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 mt-30 -62.22 -38.71 90.25 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.366 -179.946 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.18 -34.45 49.54 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.46 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 -74.94 -32.72 61.82 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.327 -179.944 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.532 ' HG2' HD11 ' A' ' 14' ' ' ILE . 23.5 tt0 -70.11 -46.28 65.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.935 -0.575 . . . . 0.0 110.536 -179.917 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.419 ' HA ' HD12 ' A' ' 14' ' ' ILE . 15.6 pt20 -60.88 -31.21 70.69 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.699 -179.943 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 16.4 tptt -77.19 -33.69 56.36 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.534 -179.958 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 14.9 mt -72.87 -42.32 63.8 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.556 -179.921 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.532 HD11 ' HG2' ' A' ' 10' ' ' GLU . 13.8 mt -64.16 -54.76 27.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.382 -179.898 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -59.31 -35.51 73.93 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.726 -179.598 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -68.02 -43.36 78.97 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.345 179.919 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -66.76 -35.9 81.18 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.346 179.844 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 1.4 t70 -66.19 -35.77 81.33 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.241 179.933 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tp -61.82 -44.51 96.71 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.357 179.991 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.0 mt -61.75 -36.96 82.53 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.362 179.934 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 87.6 mtt180 -62.3 -33.22 74.25 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.363 179.886 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 21.7 tttt -64.99 -45.86 83.88 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.255 179.856 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 37.1 ttt85 -62.19 -36.24 81.3 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.714 -0.675 . . . . 0.0 110.298 179.9 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.585 ' NH1' HD22 ' B' ' 20' ' ' LEU . 5.1 ttm105 -63.82 -34.17 77.31 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.226 -179.993 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.58 -35.95 82.34 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.168 179.89 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 63.9 mm-40 -78.38 -32.6 48.97 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.371 179.782 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.428 HD12 ' HA ' ' A' ' 24' ' ' ARG . 16.1 mt -62.13 -55.69 26.26 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.449 179.897 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.414 ' HE3' ' CD2' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -60.65 -29.58 69.35 Favored 'General case' 0 C--N 1.332 -0.166 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.691 -179.981 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.414 ' CD2' ' HE3' ' A' ' 28' ' ' LYS . 3.1 m-70 -60.94 -44.94 96.53 Favored 'General case' 0 C--N 1.333 -0.141 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.426 179.891 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 10.2 mtpp -63.21 -37.38 87.02 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.418 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.49 HD23 ' O ' ' A' ' 31' ' ' LEU . 1.5 tt -75.07 -41.8 58.21 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.385 179.983 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.3 tt0 -61.64 -30.2 70.56 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.591 179.948 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -98.15 38.56 1.31 Allowed 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.519 -179.881 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.423 HD12 ' HA ' ' A' ' 31' ' ' LEU . 11.4 mt -128.67 119.15 24.13 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.401 179.944 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.306 0 O-C-N 119.864 -1.773 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.113 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.4 m -154.17 115.07 4.03 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.067 0.46 . . . . 0.0 110.403 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -124.07 -109.32 1.86 Allowed Glycine 0 CA--C 1.524 0.643 0 N-CA-C 110.789 -0.924 . . . . 0.0 110.789 -179.995 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -75.04 65.2 2.29 Favored Glycine 0 CA--C 1.525 0.697 0 N-CA-C 110.696 -0.962 . . . . 0.0 110.696 -179.973 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.449 ' HE2' ' HA ' ' A' ' 3' ' ' CYS . 0.0 OUTLIER -77.2 -52.11 9.81 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-O 121.067 0.46 . . . . 0.0 110.338 -179.844 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 5.1 mmt180 -73.52 -32.1 64.05 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.54 -179.912 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 17.9 mtt180 -61.46 -49.46 76.71 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.494 -179.885 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 46.2 mttm -61.72 -42.57 99.12 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.53 -179.938 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 39.0 m-80 -71.7 -30.33 65.55 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.657 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.3 t70 -60.44 -54.62 43.43 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.617 -179.86 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.3 t -60.66 -32.7 71.88 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.639 -179.999 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 28.7 m-70 -64.72 -52.83 55.04 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.504 -179.97 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.3 tt0 -62.14 -34.43 76.36 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.591 -179.996 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 11.7 tt0 -60.55 -54.38 46.17 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.599 -179.949 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.9 t70 -61.59 -40.12 93.65 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.246 179.825 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.521 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.8 mt -62.19 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.664 -0.698 . . . . 0.0 110.012 179.755 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.521 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.6 OUTLIER -45.02 -30.21 1.0 Allowed 'General case' 0 CA--C 1.535 0.379 0 CA-C-N 115.207 -0.906 . . . . 0.0 111.832 -178.275 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.6 t70 -74.47 -40.38 61.91 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.991 -0.55 . . . . 0.0 110.159 179.691 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.585 HD22 ' NH1' ' A' ' 24' ' ' ARG . 29.3 mt -65.45 -46.28 80.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.151 179.681 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.6 tptp -58.01 -36.13 72.24 Favored 'General case' 0 C--N 1.332 -0.164 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.73 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.45 -34.27 76.86 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.165 179.822 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.2 mm100 -70.63 -56.53 6.26 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.692 -0.686 . . . . 0.0 110.557 179.963 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.4 ' ND2' ' NH2' ' A' ' 24' ' ' ARG . 36.1 m-20 -61.4 -32.46 72.4 Favored 'General case' 0 C--N 1.332 -0.173 0 CA-C-N 115.927 -0.579 . . . . 0.0 110.496 -179.98 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.36 -54.05 48.69 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.558 -179.951 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 7.0 mp -70.07 -32.96 71.3 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.494 179.922 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . . . . . . . . . 36.4 mt -67.15 -47.75 70.11 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.396 179.936 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . 0.6 ' HA ' HG12 ' B' ' 31' ' ' VAL . 3.3 tp10 -66.98 -45.93 76.15 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.399 179.969 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 38.3 tt0 -59.51 -22.33 61.48 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.745 -0.662 . . . . 0.0 111.156 -179.913 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.3 tt0 -99.43 -46.27 5.55 Favored 'General case' 0 N--CA 1.462 0.154 0 CA-C-O 120.978 0.418 . . . . 0.0 110.991 -179.659 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.6 HG12 ' HA ' ' B' ' 28' ' ' GLU . 2.8 p -54.67 -33.5 27.6 Favored 'Isoleucine or valine' 0 CA--C 1.538 0.494 0 CA-C-N 116.161 -0.472 . . . . 0.0 111.426 -179.217 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 25.4 ptt180 -61.29 -31.56 71.39 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.567 -179.899 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.89 -36.35 72.71 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.38 -179.983 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.4 mp -85.4 141.26 30.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.398 179.941 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.354 0 O-C-N 119.911 -1.743 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.07 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 53.2 m -120.89 33.9 5.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.106 0.479 . . . . 0.0 110.366 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 89.84 -143.72 17.28 Favored Glycine 0 CA--C 1.525 0.657 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -82.77 71.8 2.94 Favored Glycine 0 CA--C 1.525 0.691 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 -179.985 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.91 -46.36 40.81 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.235 0 CA-C-O 121.067 0.46 . . . . 0.0 110.285 179.977 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 pt20 -61.36 -31.48 71.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.538 -179.96 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.07 -50.0 57.81 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.435 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 15.0 mt-10 -69.89 -32.9 71.48 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.441 179.916 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 16.4 tt0 -72.73 -39.3 67.02 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.407 -179.992 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 4.5 mt-30 -61.88 -32.29 72.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.486 -179.948 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 17.6 tttm -78.08 -33.07 50.94 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.402 -179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.602 HD22 ' HB3' ' B' ' 13' ' ' HIS . 28.1 mt -73.63 -46.51 46.42 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.517 -179.884 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 35.4 mt -62.75 -51.11 76.12 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.367 179.952 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 69.1 m -58.73 -36.72 74.76 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.748 -179.713 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 3.7 mm-40 -70.1 -45.56 66.69 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.294 179.89 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 13.2 tt0 -62.4 -34.94 77.73 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.316 179.932 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.4 t0 -62.39 -36.66 82.99 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.349 179.824 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 mt -62.68 -49.91 73.24 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.738 -0.664 . . . . 0.0 110.212 179.864 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.5 mt -64.45 -33.03 74.93 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.325 179.851 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 53.9 mtp180 -61.98 -42.32 99.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.38 179.938 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.36 -37.03 84.11 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.38 179.902 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 9.3 tpt180 -69.63 -33.01 72.03 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.375 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 33.0 ttt180 -67.13 -46.89 72.74 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.44 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 27.0 tt0 -62.06 -42.12 98.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.4 -179.996 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.3 tm0? -64.43 -44.16 92.05 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.344 -179.962 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.402 HD23 ' HA ' ' A' ' 27' ' ' LEU . 35.0 mt -63.05 -36.57 84.01 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.44 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 14.9 ttpt -63.81 -38.28 90.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.396 -179.95 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 80.3 m-70 -62.95 -33.64 75.8 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.419 179.943 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 18.0 ttpt -72.81 -39.05 66.97 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.355 -179.997 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.622 HD21 HG22 ' B' ' 31' ' ' VAL . 14.9 mt -66.15 -38.94 89.36 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.446 179.985 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tm-20 -65.92 -57.78 7.06 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.813 -0.63 . . . . 0.0 110.403 -179.885 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.45 ' HB3' HD12 ' A' ' 34' ' ' LEU . 56.7 mt-30 -66.76 -61.76 1.8 Allowed 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.422 179.976 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.45 HD12 ' HB3' ' A' ' 33' ' ' GLN . 4.8 mp -115.1 87.25 2.62 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 -179.941 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.39 0 O-C-N 119.896 -1.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 35.6 m -65.05 -59.75 3.8 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-O 121.089 0.471 . . . . 0.0 110.396 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 104.8 67.97 0.72 Allowed Glycine 0 CA--C 1.525 0.661 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 131.87 -57.96 0.71 Allowed Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.718 -0.953 . . . . 0.0 110.718 179.928 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -67.29 -46.16 74.43 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.148 0.499 . . . . 0.0 110.446 179.982 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 33.3 ttt180 -66.59 -32.49 73.86 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.4 -179.954 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.5 mmt180 -61.93 -41.31 97.8 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.392 179.982 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 84.4 mttt -64.18 -49.43 72.09 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.478 -179.979 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.6 m-20 -61.26 -41.58 97.17 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.449 -179.956 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -62.18 -48.69 78.92 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.901 -0.59 . . . . 0.0 110.288 179.929 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 9.4 m -63.19 -32.32 73.69 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.373 179.796 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.602 ' HB3' HD22 ' A' ' 13' ' ' LEU . 20.9 m-70 -61.59 -48.2 82.0 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.752 -0.658 . . . . 0.0 110.392 -179.983 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.2 mm-40 -59.36 -31.54 69.3 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.708 -0.678 . . . . 0.0 110.762 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 tt0 -71.63 -40.9 69.44 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.928 -0.578 . . . . 0.0 110.462 179.974 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.446 ' OD1' HD11 ' B' ' 20' ' ' LEU . 1.9 t70 -61.51 -45.89 92.31 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.505 -179.886 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.558 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -58.91 -73.75 0.06 OUTLIER 'Isoleucine or valine' 0 CA--C 1.532 0.25 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.242 179.986 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.558 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.83 -29.39 1.34 Allowed 'General case' 0 CA--C 1.533 0.289 0 CA-C-N 115.323 -0.853 . . . . 0.0 111.887 -178.44 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -78.59 -36.95 43.58 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.282 179.809 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.446 HD11 ' OD1' ' B' ' 16' ' ' ASP . 28.3 mt -66.02 -44.1 85.69 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.967 -0.561 . . . . 0.0 110.347 -179.993 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 32.7 mttm -62.3 -48.97 77.54 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.534 -179.807 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 29.5 ttp180 -62.25 -34.62 76.88 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.516 -179.83 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 62.3 tp60 -75.84 -51.46 12.5 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.475 -179.936 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.4 m-20 -62.32 -34.59 76.92 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.719 -0.673 . . . . 0.0 110.5 -179.895 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -69.86 -44.9 68.88 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.498 -179.922 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.584 ' O ' HD23 ' B' ' 26' ' ' LEU . 3.5 tt -68.93 -33.18 73.32 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.508 -179.968 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.768 ' O ' HG23 ' B' ' 31' ' ' VAL . 24.7 mt -62.06 -53.04 61.14 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.529 -179.96 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.8 tt0 -57.19 -44.14 83.33 Favored 'General case' 0 N--CA 1.464 0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.714 179.937 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.3 tp-100 -54.92 -31.75 60.48 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.8 179.96 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 10.9 tt0 -84.3 -33.84 23.88 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.126 179.6 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.768 HG23 ' O ' ' B' ' 27' ' ' LEU . 42.6 t -63.7 -35.25 72.25 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.218 0 CA-C-N 115.645 -0.707 . . . . 0.0 110.13 179.824 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -66.09 -33.1 75.01 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.868 -0.606 . . . . 0.0 110.426 179.903 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -72.65 -56.26 5.59 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.487 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.4 mm? -66.81 92.79 0.23 Allowed 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.408 179.91 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.854 -1.779 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.119 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.8 m 60.82 85.11 0.12 Allowed 'General case' 0 C--N 1.331 -0.197 0 CA-C-O 120.97 0.415 . . . . 0.0 110.461 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -124.76 104.62 0.8 Allowed Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.876 -0.89 . . . . 0.0 110.876 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 63.3 31.84 82.11 Favored Glycine 0 CA--C 1.525 0.678 0 N-CA-C 110.826 -0.91 . . . . 0.0 110.826 179.868 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.463 ' HB ' ' HE2' ' B' ' 6' ' ' MET . 22.0 t -85.19 -43.5 16.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.061 0.458 . . . . 0.0 110.19 179.98 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 7.4 pt20 -61.42 -30.39 70.54 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.564 179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -78.89 -41.76 28.93 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.987 -0.552 . . . . 0.0 110.491 179.927 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.9 mm-40 -64.74 -32.67 74.46 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.488 -179.913 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 11.8 tt0 -72.05 -35.34 69.29 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.511 179.94 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -65.11 -41.5 94.84 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.466 -179.925 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.4 ttmm -73.92 -32.78 63.69 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.39 -179.865 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.509 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.4 mt -62.7 -46.17 89.37 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.417 -179.889 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 14.8 mt -61.99 -52.9 54.97 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.227 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.448 -179.773 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 47.3 m -56.95 -30.65 64.24 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.944 -179.537 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.5 mt-10 -69.76 -57.46 5.08 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.331 179.909 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 10.6 pt-20 -61.27 -32.24 72.06 Favored 'General case' 0 C--N 1.332 -0.188 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.437 179.932 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.41 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 19.9 t70 -61.2 -35.19 76.51 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.578 -179.902 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 13.4 mt -73.61 -29.08 62.15 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.811 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.482 HD11 ' CG ' ' B' ' 21' ' ' LYS . 7.2 mt -81.77 -45.22 15.92 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.2 -0.455 . . . . 0.0 110.992 -179.675 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.41 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 13.7 ptt180 -59.3 -31.94 69.59 Favored 'General case' 0 C--O 1.233 0.212 0 CA-C-O 121.09 0.471 . . . . 0.0 110.625 -179.582 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.6 tmtp? -76.38 -34.74 58.87 Favored 'General case' 0 C--N 1.327 -0.387 0 CA-C-O 121.417 0.627 . . . . 0.0 109.542 179.222 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.708 ' CD ' HD11 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -60.3 -54.6 43.83 Favored 'General case' 0 C--N 1.334 -0.106 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.348 179.694 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.687 ' HA ' HD12 ' A' ' 27' ' ' LEU . 5.9 ptp180 -60.11 -27.15 66.79 Favored 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 116.059 -0.518 . . . . 0.0 110.592 179.847 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.3 tm-20 -59.79 -34.88 73.61 Favored 'General case' 0 C--O 1.234 0.275 0 CA-C-O 121.367 0.603 . . . . 0.0 109.587 178.927 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.1 tt0 -85.84 -35.64 20.51 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.438 -0.801 . . . . 0.0 109.909 179.106 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.708 HD11 ' CD ' ' A' ' 23' ' ' ARG . 61.7 mt -60.91 -40.8 94.52 Favored 'General case' 0 N--CA 1.465 0.281 0 CA-C-N 115.684 -0.689 . . . . 0.0 110.016 179.473 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.0 mmtp -74.12 -32.19 63.08 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.488 -0.778 . . . . 0.0 110.267 179.934 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 3.9 m-70 -57.95 -27.67 63.61 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.986 -0.552 . . . . 0.0 110.896 179.868 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 17.5 tttt -93.62 -51.3 5.0 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-O 121.103 0.477 . . . . 0.0 110.48 179.864 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.542 HD23 ' O ' ' A' ' 31' ' ' LEU . 3.5 tt -62.33 -51.96 65.55 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.675 -179.845 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 4.4 tp10 -59.54 -27.44 66.21 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.847 -0.615 . . . . 0.0 111.084 -179.855 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -58.56 -32.61 69.07 Favored 'General case' 0 N--CA 1.462 0.161 0 CA-C-O 121.08 0.467 . . . . 0.0 110.625 -179.887 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 10.4 mt -108.42 -23.86 11.69 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.364 179.951 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.363 0 O-C-N 119.815 -1.803 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.109 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.7 t 60.71 81.72 0.18 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.112 0.482 . . . . 0.0 110.521 . . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -137.64 -94.91 0.36 Allowed Glycine 0 CA--C 1.526 0.777 0 N-CA-C 110.675 -0.97 . . . . 0.0 110.675 -179.904 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -99.11 30.76 9.21 Favored Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.947 -0.861 . . . . 0.0 110.947 -179.993 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.463 ' HE2' ' HB ' ' A' ' 6' ' ' VAL . 0.6 OUTLIER -72.17 -32.68 67.07 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-O 121.056 0.455 . . . . 0.0 110.362 179.948 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 38.0 ttt180 -62.91 -33.83 76.15 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.787 -0.642 . . . . 0.0 110.282 179.903 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 42.1 mtp180 -72.37 -40.57 67.18 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.311 179.825 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 13.9 mttp -65.4 -32.39 74.0 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.46 179.916 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.5 m-20 -74.06 -36.56 64.36 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.365 179.958 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 24.7 t70 -62.72 -49.46 74.98 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.335 179.929 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.4 t -61.68 -32.83 73.04 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.487 179.979 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.509 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.3 m-70 -61.43 -38.1 85.91 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.527 179.86 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 13.3 mt-30 -71.5 -44.63 64.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.242 179.91 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -62.39 -40.62 97.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.4 179.824 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -61.88 -40.81 96.68 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.255 179.674 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.479 HG22 ' N ' ' B' ' 18' ' ' ASP . 6.0 mm -59.05 -70.72 0.12 Allowed 'Isoleucine or valine' 0 C--N 1.331 -0.236 0 CA-C-N 115.591 -0.731 . . . . 0.0 110.084 179.725 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.479 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.38 -31.39 1.63 Allowed 'General case' 0 CA--C 1.533 0.322 0 CA-C-N 115.22 -0.9 . . . . 0.0 111.728 -178.22 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.6 t0 -71.44 -41.33 69.61 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.296 0.569 . . . . 0.0 109.946 179.576 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.471 HD22 ' NE ' ' A' ' 24' ' ' ARG . 52.5 mt -70.64 -70.2 0.32 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.478 -0.783 . . . . 0.0 110.103 179.506 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.482 ' CG ' HD11 ' A' ' 20' ' ' LEU . 19.5 mttt -43.52 -29.78 0.5 Allowed 'General case' 0 N--CA 1.473 0.69 0 CA-C-N 115.778 -0.646 . . . . 0.0 112.281 -179.746 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 64.6 ttp85 -86.25 -35.29 20.07 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-O 120.983 0.421 . . . . 0.0 110.783 -179.907 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 72.4 tp60 -71.2 -35.2 71.47 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.834 -179.712 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.425 ' OD1' HD12 ' A' ' 27' ' ' LEU . 20.1 m-20 -78.89 -32.68 45.94 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-O 121.109 0.481 . . . . 0.0 110.285 179.883 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -62.06 -32.88 73.45 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.405 179.862 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.7 mt -82.76 -35.05 26.91 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.337 179.883 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 82.7 mt -71.41 -52.99 15.59 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.353 -179.989 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -57.61 -44.24 85.33 Favored 'General case' 0 C--N 1.332 -0.163 0 CA-C-N 115.894 -0.593 . . . . 0.0 110.699 -179.998 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 30.0 tt0 -56.84 -32.8 66.13 Favored 'General case' 0 N--CA 1.465 0.303 0 CA-C-N 115.828 -0.623 . . . . 0.0 110.664 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . 0.591 ' OE1' HD13 ' B' ' 34' ' ' LEU . 0.0 OUTLIER -84.88 -34.72 22.53 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.014 179.698 . . . . . . . . 3 3 . 1 . 023 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -70.52 -32.9 51.39 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.252 0 CA-C-N 115.578 -0.737 . . . . 0.0 110.14 179.68 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 4.3 mmt85 -63.34 -40.44 97.31 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.385 179.889 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.42 -34.48 76.84 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.408 -179.97 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.591 HD13 ' OE1' ' B' ' 30' ' ' GLN . 7.3 mp -100.77 23.81 10.01 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.455 -179.981 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.379 0 O-C-N 119.895 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.131 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 71.3 m -120.09 168.55 11.08 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-O 121.056 0.455 . . . . 0.0 110.419 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -123.45 83.57 0.36 Allowed Glycine 0 CA--C 1.525 0.677 0 N-CA-C 110.797 -0.921 . . . . 0.0 110.797 -179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 124.54 -35.53 3.16 Favored Glycine 0 CA--C 1.525 0.663 0 N-CA-C 110.915 -0.874 . . . . 0.0 110.915 -179.924 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.438 HG11 ' HG2' ' B' ' 6' ' ' MET . 21.8 t -72.51 -36.44 54.17 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-O 121.053 0.454 . . . . 0.0 110.273 179.998 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -68.4 -32.83 73.17 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.444 -179.979 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.54 -42.1 68.33 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.513 179.94 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 13.5 mt-10 -75.83 -35.0 60.13 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.804 -0.635 . . . . 0.0 110.428 179.986 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 5.9 tt0 -63.6 -53.23 54.85 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.369 -179.951 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.549 ' HA ' HD12 ' A' ' 14' ' ' ILE . 14.0 tt0 -61.48 -32.09 72.09 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.524 -179.956 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 26.3 tttp -71.62 -43.09 66.8 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.494 -179.859 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.44 HD22 ' HB3' ' B' ' 13' ' ' HIS . 11.0 mt -61.27 -32.69 72.52 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.527 -179.847 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.549 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -75.36 -56.59 8.27 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.337 179.946 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.6 m -59.97 -35.32 74.74 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.694 -179.734 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 6.8 tp10 -64.97 -40.03 94.38 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.346 179.885 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -62.43 -47.73 82.81 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.406 179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.7 t0 -60.95 -33.12 72.69 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.388 179.908 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 9.7 tp -60.51 -33.84 73.22 Favored 'General case' 0 C--N 1.332 -0.176 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.276 179.771 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.472 HD23 HD22 ' B' ' 24' ' ' ASN . 6.2 mt -78.06 -27.11 48.59 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.514 -0.766 . . . . 0.0 110.597 179.634 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -60.15 -53.84 53.01 Favored 'General case' 0 N--CA 1.461 0.118 0 CA-C-O 121.166 0.508 . . . . 0.0 110.51 179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 7.3 tptp -70.32 -34.34 72.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.709 -0.678 . . . . 0.0 110.402 179.982 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 28.3 ttt85 -63.29 -44.93 93.63 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.53 179.96 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.4 ttp85 -62.15 -33.28 74.19 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.436 -179.971 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 15.2 mt-10 -66.54 -43.47 85.04 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.417 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -66.12 -33.32 75.52 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.426 -179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 27' ' ' LEU . 37.3 mt -62.5 -36.39 82.39 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.409 179.993 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.48 -32.83 70.52 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.43 -179.92 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 -63.2 -47.46 82.47 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.425 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.2 mptt -62.36 -42.39 99.36 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.44 -179.95 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 17.3 mt -62.25 -33.18 74.11 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.464 179.961 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -77.72 -44.16 28.74 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.439 179.918 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 82.4 mt-30 -71.69 -66.25 0.66 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.392 -179.901 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 72.2 mt -66.47 -49.71 65.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.413 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.323 0 O-C-N 119.937 -1.727 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.134 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 52.5 m -116.17 -59.04 2.03 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-O 121.06 0.457 . . . . 0.0 110.497 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 90.38 -116.97 4.95 Favored Glycine 0 CA--C 1.524 0.63 0 N-CA-C 110.773 -0.931 . . . . 0.0 110.773 179.966 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -79.67 96.89 1.56 Allowed Glycine 0 CA--C 1.525 0.674 0 N-CA-C 110.799 -0.92 . . . . 0.0 110.799 -179.981 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.438 ' HG2' HG11 ' A' ' 6' ' ' VAL . 10.7 mtm -71.27 -65.22 0.78 Allowed 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.013 0.435 . . . . 0.0 110.371 179.996 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -72.73 -32.44 65.7 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.452 -179.959 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 48.5 ttp85 -61.64 -59.15 5.64 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.49 -179.995 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 19.8 ttpt -64.87 -33.35 75.81 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.546 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 72.8 m-20 -69.83 -33.69 72.64 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.391 179.946 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 2.0 m-20 -63.01 -52.73 61.8 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.394 -179.97 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.5 t -61.7 -33.09 73.4 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.582 179.928 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.44 ' HB3' HD22 ' A' ' 13' ' ' LEU . 17.5 m-70 -62.45 -43.1 99.62 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.722 -0.672 . . . . 0.0 110.504 179.973 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -67.7 -32.69 73.51 Favored 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 115.657 -0.701 . . . . 0.0 110.472 -179.932 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 tt0 -61.65 -54.35 44.02 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.424 -179.893 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -61.92 -39.53 92.36 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.965 -0.561 . . . . 0.0 110.086 179.785 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.501 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.4 mm -62.03 -73.86 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.299 0 CA-C-N 115.617 -0.719 . . . . 0.0 109.949 179.673 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.501 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.52 -29.85 1.28 Allowed 'General case' 0 CA--C 1.534 0.332 0 CA-C-N 115.167 -0.924 . . . . 0.0 111.767 -178.244 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -74.15 -39.14 63.46 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.287 179.818 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.2 mt -67.19 -44.98 78.26 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.46 179.907 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 26.1 mttp -61.52 -34.42 75.49 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.577 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 33.3 ttt85 -62.87 -42.91 99.94 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.438 -179.98 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 13.5 mm100 -69.35 -45.89 68.33 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.475 179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.472 HD22 HD23 ' A' ' 20' ' ' LEU . 36.6 m-20 -67.85 -32.3 72.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.521 179.985 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.34 -42.84 99.35 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.46 -179.81 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 16.5 tp -70.22 -41.69 73.26 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.412 -179.933 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.801 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.1 mt -65.63 -54.24 30.43 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.429 -179.952 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -58.56 -44.48 89.74 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.672 -179.93 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 21.6 mm-40 -54.19 -32.13 54.82 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.88 -179.972 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 6.6 mm-40 -85.03 -33.52 22.5 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.041 179.494 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.801 HG23 ' O ' ' B' ' 27' ' ' LEU . 41.3 t -71.06 -33.29 50.94 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.253 0 CA-C-N 115.678 -0.692 . . . . 0.0 110.189 179.819 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -61.75 -42.71 99.33 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.518 179.997 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.84 -59.22 5.16 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.467 179.962 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.417 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.4 mm? -62.76 88.51 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.341 179.95 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.377 0 O-C-N 119.86 -1.775 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.043 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 97.8 m -131.86 32.76 4.04 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-O 121.136 0.493 . . . . 0.0 110.442 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 115.89 112.08 2.78 Favored Glycine 0 CA--C 1.523 0.563 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 -179.997 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 91.54 -55.07 3.11 Favored Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.715 -0.954 . . . . 0.0 110.715 179.94 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.8 t -77.5 -33.18 19.15 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.271 0 CA-C-O 121.089 0.471 . . . . 0.0 110.329 -179.941 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.3 tm0? -62.69 -37.1 85.13 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.835 -0.621 . . . . 0.0 110.405 179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.53 -37.18 57.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.425 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 25.8 tt0 -67.07 -34.23 77.21 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.42 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 9.5 tt0 -74.58 -44.56 50.22 Favored 'General case' 0 C--N 1.331 -0.197 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.437 179.996 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 33.8 tt0 -61.41 -32.49 72.44 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.46 -179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 tppt? -72.0 -36.41 69.72 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.477 -179.936 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 15.5 mt -67.81 -45.37 74.94 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.807 -0.633 . . . . 0.0 110.476 -179.869 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.417 HG12 ' CE1' ' B' ' 13' ' ' HIS . 72.5 mt -65.15 -52.56 51.53 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.325 0 CA-C-N 115.843 -0.617 . . . . 0.0 110.292 -179.897 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 75.8 p -59.17 -31.33 68.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.79 -179.567 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 22.1 mt-10 -80.43 -34.63 35.95 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.415 179.933 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tm-20 -76.61 -37.65 56.06 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.374 -179.919 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 2.8 t70 -67.78 -42.64 81.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.826 -0.624 . . . . 0.0 110.451 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.4 tp -62.63 -32.95 74.08 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.439 179.965 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.1 mt -68.56 -34.26 75.53 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.458 -179.999 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 43.1 mtm180 -62.92 -48.41 79.05 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.866 -0.607 . . . . 0.0 110.441 179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 5.2 mtpm? -63.83 -37.0 85.77 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.418 -179.988 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 24.3 tpt180 -68.35 -35.91 78.45 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.881 -0.599 . . . . 0.0 110.421 -179.969 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 15.9 ttp85 -62.23 -33.95 75.55 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.744 -0.662 . . . . 0.0 110.47 -179.95 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -74.23 -49.79 21.81 Favored 'General case' 0 C--N 1.332 -0.19 0 CA-C-N 115.748 -0.66 . . . . 0.0 110.462 179.962 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.0 mt-30 -65.52 -36.57 84.22 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.899 -0.592 . . . . 0.0 110.456 -179.91 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.493 ' HB3' HD22 ' B' ' 27' ' ' LEU . 14.1 mt -62.6 -39.86 95.1 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.492 179.962 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -69.88 -33.03 71.68 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.389 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 32.2 m-70 -62.29 -42.93 99.78 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.556 179.971 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 19.1 mttp -62.83 -53.21 57.74 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.405 179.989 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.415 HD22 ' HA ' ' A' ' 31' ' ' LEU . 0.2 OUTLIER -62.05 -36.62 82.16 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.423 179.957 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 22.2 tt0 -67.0 -51.93 48.94 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.455 179.97 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 -62.7 -65.34 0.7 Allowed 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.476 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 3.4 mp -72.99 166.73 22.51 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.454 179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.317 0 O-C-N 119.783 -1.823 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.122 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 61.5 m -86.22 110.27 19.49 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.116 0.484 . . . . 0.0 110.401 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -86.65 153.6 26.18 Favored Glycine 0 CA--C 1.524 0.597 0 N-CA-C 110.841 -0.903 . . . . 0.0 110.841 179.968 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 113.33 -83.56 0.33 Allowed Glycine 0 CA--C 1.525 0.698 0 N-CA-C 110.823 -0.911 . . . . 0.0 110.823 -179.935 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 9.1 mtt 60.95 172.28 0.1 Allowed 'General case' 0 C--N 1.331 -0.207 0 CA-C-O 121.082 0.467 . . . . 0.0 110.502 179.977 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 3.1 ptp180 -66.25 -27.4 67.92 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.809 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 84.4 mtt180 -59.98 -52.27 66.12 Favored 'General case' 0 N--CA 1.462 0.147 0 CA-C-O 121.09 0.471 . . . . 0.0 110.599 -179.827 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . 0.403 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 7.9 tppt? -62.66 -36.75 83.88 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.413 179.969 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 73.1 m-20 -69.36 -34.13 74.12 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.444 179.98 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.0 t70 -63.56 -33.42 75.56 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.541 179.912 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.4 m -73.05 -33.02 65.44 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.348 -179.954 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.417 ' CE1' HG12 ' A' ' 14' ' ' ILE . 89.4 m-70 -72.36 -33.27 67.15 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.41 -179.968 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -66.57 -44.37 82.44 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.55 -179.929 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 -62.17 -52.66 62.93 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.384 -179.994 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 1.5 t70 -61.84 -40.02 93.85 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.325 179.801 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.495 HG22 ' N ' ' B' ' 18' ' ' ASP . 14.5 mt -61.53 -71.77 0.11 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.71 -0.677 . . . . 0.0 109.99 179.763 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.495 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -44.64 -30.51 0.93 Allowed 'General case' 0 CA--C 1.533 0.315 0 CA-C-N 115.136 -0.938 . . . . 0.0 111.751 -178.299 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.3 t0 -73.59 -42.74 61.17 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.893 -0.594 . . . . 0.0 109.982 179.581 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 25.0 mt -68.98 -42.94 75.88 Favored 'General case' 0 C--N 1.332 -0.158 0 CA-C-N 115.541 -0.754 . . . . 0.0 110.187 179.688 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.474 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 14.2 tptt -62.2 -34.19 75.98 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.447 179.983 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.9 tpt180 -61.92 -56.19 21.75 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.463 179.99 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.574 ' O ' HD12 ' B' ' 27' ' ' LEU . 3.2 tt0 -63.0 -48.51 78.49 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.432 179.97 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.9 m-20 -61.81 -33.29 73.86 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.566 -179.942 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.474 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.12 -32.56 72.25 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.601 -179.936 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.464 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.2 OUTLIER -80.12 -33.47 38.62 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.313 -179.946 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.3 mp -70.75 -52.58 19.88 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.608 -179.875 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 -59.5 -41.29 89.53 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.889 -0.596 . . . . 0.0 110.334 -179.959 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.7 tt0 -57.53 -31.65 66.29 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.442 -0.799 . . . . 0.0 110.721 179.967 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -90.1 -38.04 13.82 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.229 179.831 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 47.2 t -66.46 -38.11 81.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.226 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.183 179.882 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 10.6 mtp180 -65.87 -33.2 75.29 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.453 -179.918 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -70.66 -36.37 73.34 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.923 -0.58 . . . . 0.0 110.39 179.915 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 29.5 mt -85.63 121.86 28.92 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.378 -180.0 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.989 -1.695 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.121 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 17.0 m 60.13 81.33 0.18 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.125 0.488 . . . . 0.0 110.552 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -118.46 -71.14 0.38 Allowed Glycine 0 CA--C 1.526 0.729 0 N-CA-C 110.709 -0.956 . . . . 0.0 110.709 -179.956 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -61.09 -31.66 77.54 Favored Glycine 0 CA--C 1.525 0.677 0 N-CA-C 110.77 -0.932 . . . . 0.0 110.77 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.6 -31.3 50.29 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-O 120.973 0.416 . . . . 0.0 110.449 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 71.1 mm-40 -60.48 -38.36 84.01 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.57 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -71.96 -43.96 64.36 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.729 -0.668 . . . . 0.0 110.468 179.936 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 14.7 tp10 -66.87 -39.73 87.62 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.715 -0.675 . . . . 0.0 110.416 -179.997 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 tt0 -65.64 -34.38 78.07 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.467 179.984 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 36.3 tt0 -64.21 -33.23 75.32 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.771 -0.65 . . . . 0.0 110.479 179.995 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 24.4 mmtm -78.74 -37.03 42.3 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.541 -179.988 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.485 HD22 ' HB3' ' B' ' 13' ' ' HIS . 21.5 mt -62.99 -52.37 63.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.389 -179.985 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.426 HG12 ' CE1' ' B' ' 13' ' ' HIS . 75.9 mt -62.66 -47.12 94.41 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.438 -179.905 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 74.2 m -57.96 -54.65 44.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.992 -0.549 . . . . 0.0 110.909 -179.45 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.9 mt-10 -62.4 -40.5 96.71 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.303 179.885 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.5 tt0 -65.91 -31.71 72.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.481 179.93 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.4 t70 -61.77 -43.11 99.49 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.442 179.966 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 7.5 mp -62.01 -54.35 42.89 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.324 179.89 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 11.6 mt -61.74 -31.84 72.04 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.34 179.865 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 31.6 mtp180 -61.58 -43.85 98.1 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.339 179.866 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 12.0 ttpt -62.07 -32.72 73.28 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.323 179.986 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.3 mmm-85 -68.91 -37.91 79.23 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.362 179.888 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.402 ' NE ' HD23 ' B' ' 20' ' ' LEU . 28.4 ttp180 -80.12 -32.32 39.07 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.504 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -60.81 -43.97 97.48 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.562 -179.953 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.58 -36.66 70.95 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 31.6 mt -69.56 -42.78 74.1 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.302 179.969 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -61.98 -35.81 79.61 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.396 -179.971 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 24.0 m-70 -62.8 -42.04 99.54 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.438 -179.975 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 9.3 mptt -62.64 -50.25 71.95 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.514 -179.98 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.5 tp -67.42 -43.5 81.07 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.554 179.976 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 31.8 mt-10 -62.35 -54.54 38.96 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.758 -0.656 . . . . 0.0 110.416 -179.987 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.4 tp-100 -62.08 -48.71 78.97 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.472 -179.981 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 17.0 mt -125.04 124.88 42.89 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.837 -0.619 . . . . 0.0 110.437 -179.965 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.331 0 O-C-N 119.933 -1.729 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.156 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 026 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 18.6 p -134.1 133.58 41.27 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-O 121.075 0.465 . . . . 0.0 110.364 . . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -99.64 120.84 7.01 Favored Glycine 0 CA--C 1.525 0.704 0 N-CA-C 110.843 -0.903 . . . . 0.0 110.843 179.973 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 61.47 89.34 0.03 OUTLIER Glycine 0 CA--C 1.524 0.598 0 N-CA-C 110.786 -0.926 . . . . 0.0 110.786 -179.957 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 27.8 ttm -66.15 -66.61 0.53 Allowed 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 121.005 0.431 . . . . 0.0 110.77 -179.851 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.24 -37.08 14.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.833 -179.564 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.49 -41.09 93.55 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 116.304 -0.407 . . . . 0.0 111.054 -179.404 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 6.7 tptm -81.35 -37.67 27.91 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.007 0.432 . . . . 0.0 110.752 -179.779 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 4.4 m120 -70.65 -34.03 71.61 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 116.068 -0.515 . . . . 0.0 110.535 -179.83 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -68.59 -49.65 57.75 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.472 179.927 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 6.0 t -61.11 -33.35 73.24 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.954 -0.566 . . . . 0.0 110.499 -179.947 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.485 ' HB3' HD22 ' A' ' 13' ' ' LEU . 13.1 m-70 -61.45 -42.42 98.73 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.767 -0.652 . . . . 0.0 110.693 -179.89 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 5.9 tt0 -65.06 -58.14 6.84 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.86 -179.538 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 pt20 -58.23 -40.09 80.81 Favored 'General case' 0 N--CA 1.464 0.25 0 CA-C-N 115.891 -0.595 . . . . 0.0 111.058 -179.51 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . 0.598 ' OD2' HD11 ' B' ' 20' ' ' LEU . 21.8 t70 -58.15 -42.17 85.34 Favored 'General case' 0 N--CA 1.463 0.216 0 CA-C-N 116.149 -0.478 . . . . 0.0 110.636 -179.762 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.545 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -60.92 -76.42 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.277 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.324 179.859 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.545 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.7 m-20 -46.2 -29.42 1.57 Allowed 'General case' 0 CA--C 1.532 0.284 0 CA-C-N 115.284 -0.871 . . . . 0.0 111.842 -178.224 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 13.4 t70 -75.68 -37.02 59.9 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.28 179.938 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.598 HD11 ' OD2' ' B' ' 16' ' ' ASP . 14.0 mt -61.74 -41.28 97.46 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.47 179.972 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 27.1 mttt -66.82 -50.74 61.63 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.694 -0.685 . . . . 0.0 110.59 -179.911 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.0 mmm180 -62.4 -41.09 98.41 Favored 'General case' 0 C--N 1.331 -0.229 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.573 -179.904 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 11.6 mm100 -68.63 -51.2 44.83 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.528 -179.914 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 84.6 m-20 -62.7 -39.35 93.74 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.435 -179.845 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.08 -50.5 73.45 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.702 -179.93 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.439 ' O ' HD23 ' B' ' 26' ' ' LEU . 0.9 OUTLIER -74.86 -29.7 61.11 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.679 179.971 . . . . . . . . 3 3 . 1 . 026 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.841 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.5 mt -60.06 -57.07 14.4 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.092 -0.504 . . . . 0.0 110.654 -179.823 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.3 mt-10 -59.8 -40.92 89.98 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-O 121.298 0.57 . . . . 0.0 110.159 179.929 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 11.0 mt-30 -57.71 -32.24 67.19 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.393 -0.821 . . . . 0.0 110.619 180.0 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . 0.428 ' HG3' HD23 ' B' ' 34' ' ' LEU . 17.3 tp60 -88.61 -39.69 13.89 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.111 179.631 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.841 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.6 t -64.73 -33.13 61.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.24 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.162 179.887 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.62 -43.34 23.07 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.327 -179.955 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -61.99 -52.01 65.74 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.511 179.999 . . . . . . . . 1 1 . 1 . 026 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.476 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.1 mm? -62.62 89.32 0.03 OUTLIER 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.369 -179.967 . . . . . . . . 2 2 . 1 . 026 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.807 -1.808 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.095 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.3 t -109.2 32.9 4.6 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-O 121.106 0.479 . . . . 0.0 110.384 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 65.0 -101.03 0.5 Allowed Glycine 0 CA--C 1.524 0.653 0 N-CA-C 110.751 -0.94 . . . . 0.0 110.751 -179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -173.9 54.5 0.15 Allowed Glycine 0 CA--C 1.524 0.619 0 N-CA-C 110.743 -0.943 . . . . 0.0 110.743 -179.956 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -69.17 -39.74 79.67 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.276 0 CA-C-O 121.071 0.462 . . . . 0.0 110.301 179.969 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 47.3 tp60 -65.49 -36.18 83.11 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.444 -179.968 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -72.87 -40.94 65.22 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.479 179.893 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 8.2 tp10 -70.51 -33.16 70.89 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.379 179.937 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -62.31 -53.61 52.61 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.371 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 12.2 pt20 -61.42 -30.76 70.77 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.479 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 9.9 mmtp -72.94 -43.86 61.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.068 -0.514 . . . . 0.0 110.457 -179.909 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.425 HD22 ' HB3' ' B' ' 13' ' ' HIS . 23.9 mt -60.65 -36.8 79.58 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.937 -0.574 . . . . 0.0 110.537 -179.856 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 29.0 mt -72.04 -56.09 11.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.362 179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 13.7 m -60.34 -40.44 90.68 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.917 -0.583 . . . . 0.0 110.784 -179.719 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 35.5 tt0 -61.53 -32.22 72.27 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.521 179.962 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 4.0 tt0 -71.64 -42.24 67.84 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.412 -179.985 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -62.83 -39.5 94.53 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.414 -179.937 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 3.8 tp -62.67 -35.83 80.92 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.407 -179.831 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.492 HD11 ' HE2' ' B' ' 21' ' ' LYS . 2.7 mt -71.24 -34.88 71.17 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.548 179.98 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 48.1 mtm180 -61.54 -45.0 96.02 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.438 -179.977 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -69.78 -33.15 72.01 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.357 179.927 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 ttt85 -72.46 -37.86 68.4 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.422 -179.992 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 52.2 ttt-85 -61.79 -34.96 76.82 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.389 -179.975 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 50.7 mt-10 -74.4 -46.09 42.53 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.423 -179.971 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.7 tt0 -63.56 -38.55 91.57 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.455 -179.999 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 15.3 mt -62.29 -39.82 94.22 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.377 179.982 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 48.3 tttt -70.16 -41.4 73.87 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.81 -0.632 . . . . 0.0 110.379 179.983 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 56.3 m-70 -62.69 -33.88 75.99 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.439 -179.964 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.6 mtpt -72.52 -48.42 40.5 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.408 -179.961 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -62.26 -41.38 98.4 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.348 -179.971 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 5.6 mm-40 -62.46 -38.63 90.57 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 12.4 mm100 -99.99 32.24 3.0 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.52 179.964 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 65.2 mt 60.77 158.58 0.04 OUTLIER 'General case' 0 N--CA 1.463 0.208 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.596 179.973 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.367 0 O-C-N 119.896 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 027 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 61.4 m -79.08 93.28 5.13 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.105 0.479 . . . . 0.0 110.391 . . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -114.76 155.22 16.48 Favored Glycine 0 CA--C 1.525 0.693 0 N-CA-C 110.808 -0.917 . . . . 0.0 110.808 179.945 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 101.11 -49.51 1.06 Allowed Glycine 0 CA--C 1.523 0.585 0 N-CA-C 110.84 -0.904 . . . . 0.0 110.84 -179.966 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 14.7 ptp 44.18 -173.32 0.01 OUTLIER 'General case' 0 N--CA 1.475 0.786 0 CA-C-O 121.231 0.539 . . . . 0.0 111.965 179.877 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 8.1 ptm180 -69.15 -26.83 65.07 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 116.063 -0.517 . . . . 0.0 111.337 -179.037 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 18.9 mtt180 -57.17 -67.1 0.35 Allowed 'General case' 0 N--CA 1.464 0.262 0 CA-C-O 120.993 0.425 . . . . 0.0 111.003 -179.616 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 25.6 mttt -61.91 -41.6 98.11 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.66 -179.87 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 41.8 m-20 -61.87 -33.66 74.61 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.672 -179.886 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 5.2 m-20 -62.09 -53.45 55.33 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.495 -179.91 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 61.3 p -61.65 -31.72 71.85 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.522 -179.997 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.473 ' O ' HD13 ' B' ' 17' ' ' ILE . 12.4 m-70 -61.81 -49.27 77.01 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.546 -179.922 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 18.4 tt0 -58.85 -32.97 69.92 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.67 -0.695 . . . . 0.0 110.788 -179.732 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 3.6 tt0 -61.69 -52.81 62.77 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.546 -179.921 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.4 t70 -62.08 -42.88 99.66 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.955 -0.566 . . . . 0.0 110.494 -179.873 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.525 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.3 mp -61.91 -68.69 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.311 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.159 -179.979 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.525 ' N ' HG22 ' B' ' 17' ' ' ILE . 5.4 m-20 -45.6 -43.07 11.93 Favored 'General case' 0 CA--C 1.533 0.296 0 CA-C-N 115.506 -0.77 . . . . 0.0 111.875 -178.414 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . 0.403 ' HA ' ' HG2' ' B' ' 22' ' ' ARG . 5.8 t70 -61.82 -32.54 72.86 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 116.012 -0.54 . . . . 0.0 110.405 179.89 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 57.6 mt -79.39 -35.14 41.16 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.114 179.771 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.492 ' HE2' HD11 ' A' ' 20' ' ' LEU . 40.3 mmtt -73.51 -46.33 48.5 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.734 -0.666 . . . . 0.0 110.402 -179.99 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . 0.44 ' O ' HD13 ' B' ' 26' ' ' LEU . 0.1 OUTLIER -62.5 -33.49 74.98 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.376 -179.956 . . . . . . . . 3 3 . 1 . 027 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.13 -53.59 8.08 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.336 179.784 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -63.03 -32.58 73.98 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.446 179.823 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.94 -48.81 78.72 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.463 -179.89 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.44 HD13 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -61.42 -39.84 92.25 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.416 -179.945 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.804 ' O ' HG23 ' B' ' 31' ' ' VAL . 22.7 mt -68.11 -53.21 27.02 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.457 179.962 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 7.8 tt0 -58.26 -44.65 88.46 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.665 -179.958 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 tp60 -54.89 -31.6 60.05 Favored 'General case' 0 N--CA 1.465 0.307 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.865 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.41 -34.13 23.58 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.055 179.598 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.804 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.6 t -64.5 -33.06 60.45 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.205 0 CA-C-N 115.564 -0.744 . . . . 0.0 110.205 179.763 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 31.4 mmm-85 -69.01 -40.97 78.36 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.848 -0.614 . . . . 0.0 110.511 -179.979 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.21 -41.19 98.14 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.478 179.981 . . . . . . . . 1 1 . 1 . 027 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.425 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -78.98 122.1 25.74 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.337 -179.999 . . . . . . . . 2 2 . 1 . 027 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.34 0 O-C-N 119.839 -1.788 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . 0.449 ' H2 ' ' OE1' ' A' ' 7' ' ' GLN . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 2.6 t -148.94 -47.67 0.15 Allowed 'General case' 0 C--N 1.331 -0.221 0 CA-C-O 121.069 0.461 . . . . 0.0 110.451 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 170.37 -108.38 0.29 Allowed Glycine 0 CA--C 1.525 0.685 0 N-CA-C 110.768 -0.933 . . . . 0.0 110.768 -179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -65.3 -32.5 83.92 Favored Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.848 -0.901 . . . . 0.0 110.848 179.957 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.419 HG23 HD21 ' B' ' 10' ' ' ASN . 11.6 p -62.15 -32.28 54.11 Favored 'Isoleucine or valine' 0 CA--C 1.531 0.242 0 CA-C-O 121.034 0.445 . . . . 0.0 110.362 179.944 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . 0.449 ' OE1' ' H2 ' ' A' ' 2' ' ' ACE . 5.8 tp60 -61.54 -32.98 73.06 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.474 -179.952 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -76.45 -45.29 31.96 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.365 -179.969 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 37.6 mt-10 -67.57 -39.53 84.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.406 179.982 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 31.7 tt0 -62.18 -40.12 94.96 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.457 179.917 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.433 ' HA ' HD12 ' A' ' 14' ' ' ILE . 45.2 tt0 -62.14 -32.62 73.24 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.461 -179.937 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.9 tmtt? -76.57 -34.99 58.45 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.374 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 40.5 mt -65.25 -40.09 93.53 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.912 -0.585 . . . . 0.0 110.45 -179.991 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.433 HD12 ' HA ' ' A' ' 11' ' ' GLN . 25.0 mt -65.96 -54.68 24.66 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.238 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.355 179.905 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 p -59.82 -31.63 69.89 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.672 -179.727 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 8.6 tt0 -62.96 -57.41 10.85 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.384 -179.962 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -61.28 -31.13 70.95 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.576 -179.983 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.5 t0 -62.22 -42.24 99.12 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.37 179.916 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.5 tt -63.36 -36.74 84.71 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.351 179.891 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.493 HD21 ' HG2' ' B' ' 21' ' ' LYS . 4.6 mt -64.56 -35.59 81.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.324 179.861 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 46.8 mtm180 -62.84 -38.51 91.04 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.393 179.913 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -62.3 -42.77 99.64 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.456 179.908 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -68.6 -32.75 72.87 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.373 -179.995 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 30.0 ttt180 -61.34 -59.72 4.84 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.489 179.905 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.401 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.0 mt-10 -62.82 -40.17 96.58 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.468 -179.922 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.3 tt0 -62.58 -37.64 86.99 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.467 179.949 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 8.8 mt -62.36 -46.54 88.22 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.417 179.98 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 25.9 ttpt -66.95 -34.3 77.46 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.461 179.906 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.401 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 24.2 m-70 -70.82 -33.83 71.08 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.749 -0.66 . . . . 0.0 110.334 -179.923 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 21.9 tptt -61.94 -50.3 72.71 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.416 -179.987 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.473 HD11 HG22 ' B' ' 31' ' ' VAL . 7.0 mt -68.42 -32.7 72.94 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.401 179.968 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 24.1 tt0 -63.17 -61.83 2.1 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.482 -179.949 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.43 ' C ' HD12 ' A' ' 34' ' ' LEU . 5.5 pt20 -60.55 -35.46 76.08 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.582 -179.923 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.43 HD12 ' C ' ' A' ' 33' ' ' GLN . 2.2 mp -142.53 108.85 5.27 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.459 179.983 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.324 0 O-C-N 119.928 -1.733 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.086 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 028 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 86.6 m -148.29 129.87 14.96 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.037 0.446 . . . . 0.0 110.361 . . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -159.34 50.84 0.39 Allowed Glycine 0 CA--C 1.526 0.74 0 N-CA-C 110.734 -0.946 . . . . 0.0 110.734 179.933 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 174.19 41.59 0.05 OUTLIER Glycine 0 CA--C 1.525 0.69 0 N-CA-C 110.667 -0.973 . . . . 0.0 110.667 179.872 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 16.1 mtp -74.36 -47.4 34.5 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.1 0.476 . . . . 0.0 110.5 179.911 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.5 ttt-85 -68.83 -31.8 71.04 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.481 179.993 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 18.1 mtp85 -61.86 -52.16 65.24 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.496 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 11.3 mptt -62.09 -35.5 78.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.466 -179.978 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . 0.419 HD21 HG23 ' A' ' 6' ' ' VAL . 76.4 m-20 -75.11 -32.73 61.48 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.419 -179.91 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 7.5 t70 -62.31 -37.07 84.16 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.383 -179.992 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 43.5 p -73.84 -33.01 63.96 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.414 179.912 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 25.6 m-70 -62.9 -50.16 71.96 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.8 -0.636 . . . . 0.0 110.43 179.99 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 6.2 pt20 -62.01 -31.94 72.37 Favored 'General case' 0 C--N 1.326 -0.425 0 CA-C-N 115.624 -0.716 . . . . 0.0 110.617 -179.85 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -64.46 -51.42 63.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.385 -179.982 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 22.5 t70 -60.92 -40.09 91.86 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.338 179.745 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.9 mt -62.36 -74.75 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.292 0 CA-C-N 115.703 -0.681 . . . . 0.0 110.043 179.697 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.7 OUTLIER -45.76 -29.8 1.42 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.126 -0.943 . . . . 0.0 111.878 -178.365 . . . . . . . . 3 3 . 1 . 028 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -73.42 -38.62 65.49 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.196 179.825 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 27.4 mt -65.42 -40.67 93.65 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.488 179.967 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.493 ' HG2' HD21 ' A' ' 20' ' ' LEU . 36.6 mtmt -62.69 -34.15 76.54 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.804 -0.634 . . . . 0.0 110.519 179.94 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . 0.462 ' O ' HD12 ' B' ' 26' ' ' LEU . 11.5 mmt180 -62.74 -51.1 68.47 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.423 -179.921 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.452 ' OE1' HD13 ' B' ' 27' ' ' LEU . 1.4 tm0? -62.36 -50.02 73.25 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.545 -179.943 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 77.2 m-20 -64.76 -31.4 72.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.811 -0.632 . . . . 0.0 110.658 -179.943 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -60.88 -39.29 88.68 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.566 -179.878 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.462 HD12 ' O ' ' B' ' 22' ' ' ARG . 2.4 mp -71.59 -48.57 47.36 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.437 179.97 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.849 ' O ' HG23 ' B' ' 31' ' ' VAL . 2.9 mp -62.93 -47.18 84.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.327 -179.987 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tt0 -58.39 -43.99 88.77 Favored 'General case' 0 N--CA 1.465 0.283 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.59 -179.924 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 6.2 mt-30 -55.17 -39.58 69.7 Favored 'General case' 0 N--CA 1.466 0.326 0 CA-C-N 115.943 -0.571 . . . . 0.0 110.672 -179.925 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.1 mt-30 -76.61 -33.83 58.39 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.071 179.643 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.849 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.3 t -71.63 -32.92 47.25 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.267 0 CA-C-N 115.665 -0.698 . . . . 0.0 110.201 179.858 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.54 -42.64 78.14 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.976 -0.556 . . . . 0.0 110.504 179.954 . . . . . . . . 2 2 . 1 . 028 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.67 -52.0 65.02 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.503 179.936 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt -62.37 92.24 0.04 OUTLIER 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.479 179.994 . . . . . . . . 1 1 . 1 . 028 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.336 0 O-C-N 119.888 -1.757 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.098 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.7 p -130.22 152.12 50.0 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.11 0.481 . . . . 0.0 110.359 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.64 -68.21 0.01 OUTLIER Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -112.02 42.45 1.96 Allowed Glycine 0 CA--C 1.525 0.689 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.5 -33.47 59.64 Favored 'Isoleucine or valine' 0 CA--C 1.532 0.258 0 CA-C-O 121.038 0.447 . . . . 0.0 110.203 -179.965 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -63.77 -37.15 86.29 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.411 -179.948 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.71 -41.51 79.0 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.435 179.927 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 23.2 mt-10 -72.33 -40.23 67.56 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.47 179.981 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 26.1 tt0 -62.81 -45.38 92.88 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.423 179.95 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.431 ' HA ' HD12 ' A' ' 14' ' ' ILE . 44.9 mt-30 -61.9 -41.02 97.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.457 -179.978 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 5.0 mtpt -69.17 -34.82 75.55 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.384 -179.967 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.526 HD23 ' OE2' ' A' ' 16' ' ' GLU . 12.5 mt -61.69 -32.44 72.64 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.541 -179.953 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.431 HD12 ' HA ' ' A' ' 11' ' ' GLN . 45.6 mt -72.4 -46.65 55.64 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.414 -179.964 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.3 m -58.29 -48.16 81.35 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 115.927 -0.579 . . . . 0.0 111.045 -179.196 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.526 ' OE2' HD23 ' A' ' 13' ' ' LEU . 11.1 pt-20 -60.65 -32.57 71.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.13 0.49 . . . . 0.0 110.512 -179.826 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -67.32 -34.89 78.29 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.332 179.953 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 22.8 t70 -71.03 -39.58 72.24 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.36 179.914 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.16 -38.79 90.39 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.336 179.925 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.43 ' HA ' HD23 ' A' ' 20' ' ' LEU . 12.8 mt -73.37 -31.6 64.03 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.725 -0.67 . . . . 0.0 110.353 179.901 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtp85 -60.39 -55.34 34.7 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.911 -0.586 . . . . 0.0 110.487 179.978 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.5 ptpt -62.2 -31.35 71.86 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.457 179.924 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.03 -50.28 66.85 Favored 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.351 179.891 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 64.1 ttt180 -62.08 -38.34 88.47 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.994 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 31.0 mt-10 -60.99 -35.86 77.93 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.492 179.943 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 12.4 tm0? -64.36 -43.05 95.76 Favored 'General case' 0 C--N 1.329 -0.323 0 CA-C-N 115.838 -0.619 . . . . 0.0 110.361 -179.93 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 89.8 mt -62.16 -37.51 85.5 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.376 -179.999 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -61.5 -33.04 73.11 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.412 179.975 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 31.7 m-70 -70.77 -39.04 73.46 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.288 179.874 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 4.4 ttmt -59.19 -28.3 66.5 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.836 179.873 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.652 HD11 HG22 ' B' ' 31' ' ' VAL . 7.4 mt -100.26 -29.1 12.64 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.832 179.971 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -98.66 31.33 2.94 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.979 -179.632 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -100.22 32.99 2.78 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-O 121.096 0.474 . . . . 0.0 110.411 179.757 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.5 mp 61.35 -81.28 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.578 -179.957 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.685 -1.884 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.119 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 029 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 76.0 m -67.28 141.66 57.14 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-O 121.074 0.464 . . . . 0.0 110.443 . . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -72.13 -151.83 1.34 Allowed Glycine 0 CA--C 1.525 0.681 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 -179.89 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -69.58 72.95 0.47 Allowed Glycine 0 CA--C 1.526 0.772 0 N-CA-C 110.718 -0.953 . . . . 0.0 110.718 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 8.0 ptt? -68.29 -30.07 68.99 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-O 120.919 0.39 . . . . 0.0 110.702 -179.958 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 10.5 tpt85 -82.43 -38.07 24.55 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.009 -0.541 . . . . 0.0 110.477 -179.943 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -64.63 -36.14 83.29 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.879 -0.601 . . . . 0.0 110.544 -179.969 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 4.6 tptt -78.47 -47.29 17.75 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.532 -179.939 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 15.9 m-80 -62.57 -39.7 94.51 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.503 -179.982 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -62.02 -44.68 96.21 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -66.21 -32.71 74.3 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.728 -0.669 . . . . 0.0 110.367 179.943 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.451 ' HB3' HD22 ' A' ' 13' ' ' LEU . 54.8 m-70 -68.47 -52.57 30.95 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.432 -179.958 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -59.3 -30.84 68.62 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 115.673 -0.694 . . . . 0.0 110.793 179.976 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.2 tt0 -67.11 -47.31 71.52 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.462 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -60.68 -47.46 86.14 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.642 -179.87 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.527 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.2 mp -59.61 -72.68 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.395 -179.904 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.527 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.5 m-20 -45.36 -29.72 1.13 Allowed 'General case' 0 CA--C 1.534 0.33 0 CA-C-N 115.473 -0.785 . . . . 0.0 111.88 -178.126 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.2 t70 -74.91 -39.86 61.2 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.157 -0.474 . . . . 0.0 110.053 179.68 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 17.0 mt -69.09 -37.71 78.59 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.157 179.747 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 2.2 tptm -62.95 -44.28 96.49 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.74 -0.664 . . . . 0.0 110.48 179.968 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.5 mtt180 -62.4 -35.52 79.48 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.456 179.999 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.8 mm-40 -78.33 -41.37 33.8 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.883 -0.599 . . . . 0.0 110.368 -179.954 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 78.8 m-20 -65.39 -33.23 75.47 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.56 179.946 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -81.4 -39.63 24.67 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.446 179.977 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.0 tp -71.91 -36.15 69.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.563 -179.989 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 36.8 mt -65.87 -57.44 7.89 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.432 179.978 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 2.0 tp10 -58.12 -44.53 87.79 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.71 -179.983 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 22.9 mt-30 -55.52 -32.04 62.58 Favored 'General case' 0 N--CA 1.465 0.309 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.755 -179.949 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 27.3 mt-30 -86.24 -39.06 16.96 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.149 179.669 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.3 t -61.89 -32.68 54.91 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.198 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.292 179.81 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 7.3 tpt85 -73.54 -30.91 63.37 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.717 -179.944 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -99.01 31.15 3.11 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.795 -179.916 . . . . . . . . 1 1 . 1 . 029 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -155.75 -178.5 7.34 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.213 179.839 . . . . . . . . 2 2 . 1 . 029 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.366 0 O-C-N 119.858 -1.776 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 8.8 m -90.29 116.09 27.99 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-O 121.065 0.46 . . . . 0.0 110.462 . . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -145.9 -72.57 0.02 OUTLIER Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 -179.98 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -102.18 32.87 7.03 Favored Glycine 0 CA--C 1.524 0.628 0 N-CA-C 110.68 -0.968 . . . . 0.0 110.68 179.864 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -61.61 -32.44 53.65 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.242 0 CA-C-O 121.016 0.436 . . . . 0.0 110.43 -179.978 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.1 tt0 -61.72 -40.5 95.27 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.455 179.988 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -83.22 -36.46 24.6 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.462 179.935 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 12.1 tt0 -68.42 -51.28 45.53 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.48 -179.993 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.457 ' HG2' HD11 ' A' ' 14' ' ' ILE . 15.9 tt0 -62.11 -32.27 72.82 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.427 -179.981 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.9 mt-30 -61.3 -38.52 87.13 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.512 179.927 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.9 mttm -83.33 -32.9 26.04 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.407 179.938 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.573 HD22 ' HB3' ' B' ' 13' ' ' HIS . 16.9 mt -65.84 -47.25 75.6 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.916 -0.584 . . . . 0.0 110.453 179.998 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.457 HD11 ' HG2' ' A' ' 10' ' ' GLU . 33.8 mt -65.27 -48.91 81.6 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.241 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.301 -179.997 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 17.9 m -59.52 -41.53 90.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.702 -179.622 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.454 ' HA ' HD12 ' A' ' 19' ' ' LEU . 25.6 tt0 -74.24 -41.03 61.97 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.773 -0.649 . . . . 0.0 110.298 179.946 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -66.59 -37.83 85.73 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.721 -0.672 . . . . 0.0 110.409 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.3 t0 -62.56 -37.07 84.7 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.763 -0.653 . . . . 0.0 110.273 179.984 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.454 HD12 ' HA ' ' A' ' 16' ' ' GLU . 34.4 mt -61.84 -51.73 67.03 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.323 179.935 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.465 HD22 ' CA ' ' B' ' 21' ' ' LYS . 4.4 mt -68.04 -33.0 73.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.771 -0.649 . . . . 0.0 110.329 179.852 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.49 ' HG3' HD13 ' B' ' 20' ' ' LEU . 44.1 mtp85 -62.21 -42.32 99.19 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.355 179.898 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.1 ttmt -62.22 -46.19 90.0 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.515 -179.995 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.409 ' HD3' HD12 ' A' ' 27' ' ' LEU . 0.0 OUTLIER -64.31 -39.85 94.74 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.352 179.916 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.586 ' HG3' HD23 ' B' ' 20' ' ' LEU . 1.0 OUTLIER -64.11 -32.84 74.56 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.351 -179.949 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -65.02 -39.65 93.7 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.409 179.982 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 10.0 mm-40 -66.46 -47.25 73.72 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.872 -0.604 . . . . 0.0 110.394 -179.949 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.409 HD12 ' HD3' ' A' ' 23' ' ' ARG . 3.7 mt -61.94 -33.38 74.18 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.468 -179.958 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 16.6 ttpt -81.67 -31.23 32.35 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.526 179.993 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 13.6 m-70 -60.54 -33.42 72.65 Favored 'General case' 0 C--N 1.331 -0.212 0 CA-C-N 115.995 -0.548 . . . . 0.0 110.623 -179.986 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.9 tptm -84.85 -47.28 10.51 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.392 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.3 tt -62.47 -43.0 99.87 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.325 -179.994 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 31.6 tt0 -64.18 -42.84 96.53 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.414 179.98 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . 0.641 ' C ' HD22 ' A' ' 34' ' ' LEU . 8.3 tt0 -63.52 -54.48 35.59 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.388 179.906 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.641 HD22 ' C ' ' A' ' 33' ' ' GLN . 4.4 mm? -124.67 -74.34 0.62 Allowed 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.35 179.958 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.357 0 O-C-N 119.873 -1.767 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.232 0.151 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 030 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 59.5 m -94.32 -66.5 0.91 Allowed 'General case' 0 C--N 1.329 -0.291 0 CA-C-O 121.127 0.489 . . . . 0.0 110.345 . . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 80.77 -122.14 5.63 Favored Glycine 0 CA--C 1.525 0.665 0 N-CA-C 110.914 -0.874 . . . . 0.0 110.914 179.934 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -59.91 -29.64 68.18 Favored Glycine 0 CA--C 1.525 0.692 0 N-CA-C 111.081 -0.808 . . . . 0.0 111.081 -179.882 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 10.4 mmt -59.91 -51.0 71.58 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.007 0.432 . . . . 0.0 110.603 -179.861 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 37.8 ttt-85 -73.31 -33.32 65.11 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.367 -179.982 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.9 ttt180 -66.93 -36.94 83.38 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.432 179.963 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 23.4 tttp -68.2 -35.3 77.78 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.772 -0.649 . . . . 0.0 110.362 -179.941 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.0 m120 -64.59 -46.36 83.04 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.367 -179.906 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.8 t70 -62.42 -39.62 93.89 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.403 179.886 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.0 p -75.95 -28.69 58.03 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.617 179.958 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.573 ' HB3' HD22 ' A' ' 13' ' ' LEU . 10.9 m-70 -59.58 -41.45 90.25 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.166 0.508 . . . . 0.0 110.654 -179.986 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 12.5 mm100 -74.47 -48.29 28.28 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.674 -0.694 . . . . 0.0 110.534 -179.821 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 5.3 tp-100 -61.96 -45.26 94.43 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.541 -179.832 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 31.3 t70 -61.61 -44.37 97.12 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.445 179.975 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.513 HG22 ' N ' ' B' ' 18' ' ' ASP . 23.0 mt -58.69 -74.07 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.332 -0.193 0 CA-C-N 115.847 -0.615 . . . . 0.0 110.398 179.854 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.513 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.3 OUTLIER -45.73 -29.45 1.29 Allowed 'General case' 0 CA--C 1.534 0.348 0 CA-C-N 115.279 -0.873 . . . . 0.0 111.761 -178.253 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 11.4 t70 -74.94 -38.75 61.66 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.207 179.804 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.586 HD23 ' HG3' ' A' ' 24' ' ' ARG . 13.4 mt -68.1 -52.81 30.72 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.362 179.929 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.465 ' CA ' HD22 ' A' ' 20' ' ' LEU . 0.0 OUTLIER -60.23 -32.4 71.09 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.711 -179.813 . . . . . . . . 3 3 . 1 . 030 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 6.9 tpt180 -73.7 -46.43 46.28 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.015 -0.538 . . . . 0.0 110.423 -179.998 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 7.9 mm100 -66.1 -32.97 74.74 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.384 179.933 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 53.4 m-20 -68.35 -32.69 72.97 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.579 179.913 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -71.11 -42.82 68.77 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.587 -179.968 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.429 ' HA ' HD12 ' B' ' 26' ' ' LEU . 13.9 tp -78.02 -43.69 28.71 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.596 -179.972 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.847 ' O ' HG23 ' B' ' 31' ' ' VAL . 73.8 mt -61.97 -54.29 43.76 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.51 -179.808 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.1 tt0 -56.65 -44.2 81.08 Favored 'General case' 0 N--CA 1.465 0.317 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.873 -179.831 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 4.3 tp60 -56.53 -30.82 63.51 Favored 'General case' 0 N--CA 1.464 0.27 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.842 -179.916 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 2.8 tp60 -91.09 -35.16 14.76 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 116.033 -0.531 . . . . 0.0 110.379 179.819 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.847 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.2 t -69.87 -35.2 63.74 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.732 -0.667 . . . . 0.0 110.231 179.868 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.1 mtp180 -63.79 -33.09 74.88 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.447 -179.955 . . . . . . . . 1 1 . 1 . 030 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . 0.406 ' C ' HD22 ' B' ' 34' ' ' LEU . . . -77.82 -35.32 51.39 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.851 -0.613 . . . . 0.0 110.46 -179.991 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.512 HD22 ' N ' ' B' ' 34' ' ' LEU . 4.3 mm? -100.7 30.56 3.92 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.803 -0.635 . . . . 0.0 110.325 -179.991 . . . . . . . . 2 2 . 1 . 030 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.356 0 O-C-N 119.891 -1.756 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . 0.539 ' H2 ' HE21 ' A' ' 7' ' ' GLN . . . . . . . . 0 C--O 1.231 0.081 . . . . . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 27.5 p 36.06 35.49 0.03 OUTLIER 'General case' 0 N--CA 1.478 0.963 0 O-C-N 123.729 0.643 . . . . 0.0 112.551 . . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 165.66 -145.41 10.09 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.761 -0.936 . . . . 0.0 110.761 179.968 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -100.1 31.11 8.84 Favored Glycine 0 CA--C 1.526 0.724 0 N-CA-C 110.834 -0.906 . . . . 0.0 110.834 -179.964 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.6 t -74.13 -32.83 33.57 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.204 0 CA-C-O 120.993 0.425 . . . . 0.0 110.313 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . 0.539 HE21 ' H2 ' ' A' ' 2' ' ' ACE . 12.6 mt-30 -62.01 -33.13 73.77 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.456 179.841 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.32 -48.59 27.33 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.4 179.971 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 2.1 tp10 -61.98 -40.54 95.98 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 35.4 mt-10 -70.35 -31.45 68.73 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.756 -0.657 . . . . 0.0 110.579 179.892 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -60.99 -32.23 71.8 Favored 'General case' 0 C--O 1.232 0.142 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.539 -179.924 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 8.6 mtpp -78.68 -38.84 38.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.509 -179.912 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.794 HD22 ' HB3' ' B' ' 13' ' ' HIS . 6.1 mt -71.76 -51.47 22.57 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.519 -179.912 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.427 HG12 ' CE1' ' B' ' 13' ' ' HIS . 77.3 mt -60.7 -44.85 98.05 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.246 0 CA-C-N 115.76 -0.655 . . . . 0.0 110.53 -179.98 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 25.0 t -58.26 -42.35 86.24 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 115.991 -0.549 . . . . 0.0 110.79 -179.38 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -69.33 -48.53 61.15 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.31 179.839 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -61.71 -38.58 88.41 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.34 179.925 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 19.8 t70 -57.01 -39.61 75.07 Favored 'General case' 0 N--CA 1.464 0.244 0 CA-C-N 115.881 -0.6 . . . . 0.0 110.675 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.5 mt -63.03 -44.87 94.73 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.014 179.773 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.425 HD12 ' CD1' ' B' ' 17' ' ' ILE . 9.2 mt -68.5 -31.49 70.79 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.652 -0.703 . . . . 0.0 110.366 179.648 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.9 mtt180 -61.13 -43.56 98.7 Favored 'General case' 0 C--N 1.332 -0.167 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.368 179.898 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 30.1 mmtt -64.17 -38.35 90.76 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.362 179.83 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -65.85 -42.66 90.2 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.717 -0.674 . . . . 0.0 110.344 179.975 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.446 ' HD3' HD23 ' B' ' 20' ' ' LEU . 62.3 ttp85 -71.02 -30.75 67.05 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.554 179.958 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.403 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 3.6 tp10 -59.64 -45.03 93.21 Favored 'General case' 0 N--CA 1.463 0.193 0 CA-C-N 116.031 -0.531 . . . . 0.0 110.539 -179.906 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 39.7 mm-40 -66.15 -47.52 73.79 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.273 179.921 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 13.1 mt -62.98 -42.5 99.86 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.256 179.969 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 20.2 tptt -71.4 -30.19 65.81 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.757 -0.656 . . . . 0.0 110.571 179.981 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 6.4 m-70 -61.24 -31.92 71.71 Favored 'General case' 0 C--O 1.233 0.209 0 CA-C-N 116.078 -0.51 . . . . 0.0 110.452 -179.881 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -93.05 -36.36 12.75 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.558 -179.896 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.6 -32.74 68.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.342 -179.882 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 6.9 tp10 -72.1 -56.62 5.29 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.477 -179.984 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -62.35 -65.9 0.62 Allowed 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.41 -179.888 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.47 HD22 ' N ' ' A' ' 34' ' ' LEU . 4.4 mm? -86.72 163.87 17.07 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.924 -0.58 . . . . 0.0 110.34 179.98 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.34 0 O-C-N 119.902 -1.749 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.073 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 031 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 71.7 m -87.84 -63.58 1.28 Allowed 'General case' 0 C--N 1.331 -0.212 0 CA-C-O 121.112 0.482 . . . . 0.0 110.517 . . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.37 -172.86 24.1 Favored Glycine 0 CA--C 1.524 0.609 0 N-CA-C 110.843 -0.903 . . . . 0.0 110.843 179.923 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -71.15 80.35 0.49 Allowed Glycine 0 CA--C 1.524 0.652 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 11.5 tmm? -82.94 -40.35 20.22 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.102 0.477 . . . . 0.0 110.434 -179.993 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 2.2 mmm180 -90.73 -32.4 16.17 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.385 -179.996 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 1.5 tpt180 -69.15 -38.29 78.7 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.544 -179.896 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 6.6 tptt -79.9 -45.13 19.15 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.892 -0.594 . . . . 0.0 110.533 -179.89 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 77.5 m-20 -61.37 -42.54 98.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.544 -179.909 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -62.32 -46.82 87.03 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.274 179.956 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 19.4 m -68.09 -30.77 70.03 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.464 179.929 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.794 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.9 m-70 -59.76 -36.06 75.89 Favored 'General case' 0 C--O 1.232 0.164 0 CA-C-N 116.024 -0.534 . . . . 0.0 110.57 -179.922 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.9 tt0 -73.67 -53.07 11.26 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.521 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 35.3 mt-30 -61.57 -33.88 74.63 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.469 -179.98 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 32.0 t70 -62.16 -41.76 98.6 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.904 -0.589 . . . . 0.0 110.333 179.825 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.511 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.5 mm -60.08 -73.92 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.244 0 CA-C-N 115.699 -0.682 . . . . 0.0 110.256 179.789 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.511 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -45.96 -29.58 1.48 Allowed 'General case' 0 CA--C 1.534 0.35 0 CA-C-N 115.379 -0.828 . . . . 0.0 111.676 -178.375 . . . . . . . . 3 3 . 1 . 031 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 10.0 t70 -77.29 -38.43 50.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.232 179.698 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.446 HD23 ' HD3' ' A' ' 24' ' ' ARG . 18.7 mt -64.47 -43.49 94.02 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.809 -0.632 . . . . 0.0 110.424 179.834 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 16.7 mtpt -61.31 -47.67 84.86 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.659 -0.7 . . . . 0.0 110.634 -179.821 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 10.1 ttm-85 -61.69 -43.79 98.18 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.595 -179.887 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 6.5 mm100 -69.73 -52.22 27.35 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.968 -0.56 . . . . 0.0 110.577 -179.749 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 4.0 m-20 -61.34 -32.18 72.07 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.572 -179.829 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -65.2 -57.3 8.87 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.958 -0.565 . . . . 0.0 110.461 -179.874 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.402 HD13 ' HA ' ' B' ' 26' ' ' LEU . 2.0 mm? -68.96 -29.52 67.77 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.658 179.992 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.74 ' O ' HG23 ' B' ' 31' ' ' VAL . 10.6 mt -59.66 -63.65 1.23 Allowed 'General case' 0 N--CA 1.462 0.166 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.804 -179.763 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -58.18 -32.26 68.05 Favored 'General case' 0 C--N 1.332 -0.185 0 CA-C-N 115.942 -0.572 . . . . 0.0 110.932 -179.866 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 16.6 tt0 -61.29 -32.81 72.66 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.575 -179.992 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -91.81 -38.29 12.44 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.421 179.886 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.74 HG23 ' O ' ' B' ' 27' ' ' LEU . 38.7 t -63.4 -34.17 65.69 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.137 -179.989 . . . . . . . . 2 2 . 1 . 031 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 12.0 ttt85 -75.45 -37.44 60.33 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-N 115.875 -0.602 . . . . 0.0 110.436 179.966 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.54 -49.17 43.36 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.466 -179.986 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 4.9 mp -71.15 -45.57 63.28 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.397 -179.954 . . . . . . . . 1 1 . 1 . 031 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.358 0 O-C-N 119.83 -1.793 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.097 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 28.2 m -69.19 -58.6 3.84 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-O 121.068 0.461 . . . . 0.0 110.409 . . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 176.41 41.72 0.06 OUTLIER Glycine 0 CA--C 1.525 0.684 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.972 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 101.72 -32.28 7.69 Favored Glycine 0 CA--C 1.524 0.616 0 N-CA-C 110.797 -0.921 . . . . 0.0 110.797 -179.93 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 11.6 p -62.53 -33.03 57.33 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.197 0 CA-C-O 121.065 0.46 . . . . 0.0 110.288 -179.986 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.6 tt0 -62.4 -32.93 73.84 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.363 -179.942 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -82.24 -33.55 29.2 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.855 -0.611 . . . . 0.0 110.445 179.987 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.525 ' O ' HD12 ' A' ' 13' ' ' LEU . 23.5 tt0 -66.95 -33.16 74.97 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.413 179.979 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.425 ' OE2' HD11 ' A' ' 14' ' ' ILE . 2.7 tt0 -77.91 -36.95 48.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.462 179.993 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.414 ' HA ' HD12 ' A' ' 14' ' ' ILE . 26.7 mt-30 -62.13 -32.6 73.2 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.445 179.963 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 14.4 ttmm -81.37 -37.57 28.0 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.398 -179.977 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.525 HD12 ' O ' ' A' ' 9' ' ' GLU . 7.4 mt -61.8 -33.99 75.12 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.444 179.984 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.425 HD11 ' OE2' ' A' ' 10' ' ' GLU . 12.3 mt -74.33 -55.76 11.13 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.269 179.953 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 81.9 p -60.34 -33.75 72.85 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.569 -179.764 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.3 tt0 -71.88 -38.65 69.97 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.382 179.846 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -70.87 -38.7 73.11 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.341 179.857 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 10.5 t0 -60.99 -30.48 70.3 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.584 179.926 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 5.1 mt -74.46 -37.28 63.28 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.579 -179.926 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 10.6 mt -67.41 -47.03 71.45 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.524 -179.952 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 10.8 ptt180 -59.8 -30.63 69.03 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.707 179.99 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 17.6 tptm -70.18 -38.83 75.46 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.959 -0.564 . . . . 0.0 110.381 179.999 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 16.3 tpt180 -66.23 -32.94 74.66 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.468 179.997 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 23.9 ttp180 -67.82 -37.99 82.68 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.475 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 51.7 mm-40 -63.95 -42.81 97.19 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.478 179.909 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -67.46 -47.43 70.12 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.792 -0.64 . . . . 0.0 110.401 179.914 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 23.2 mt -62.97 -37.55 87.54 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.859 -0.609 . . . . 0.0 110.415 179.916 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 7.3 ttmm -71.26 -34.49 70.77 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.478 -179.92 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 16.1 m-70 -60.64 -31.33 70.53 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.629 180.0 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 31.5 mttm -79.18 -31.85 44.0 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.985 -0.552 . . . . 0.0 110.456 -179.995 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 1.7 tp -68.03 -49.65 60.19 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.586 -179.878 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 2.4 pt-20 -60.63 -28.5 68.59 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.884 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 38.4 mt-30 -100.16 34.36 2.36 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 116.119 -0.492 . . . . 0.0 110.376 -179.97 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.444 ' N ' HD12 ' A' ' 34' ' ' LEU . 6.7 mp 60.72 -82.11 0.02 OUTLIER 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.589 179.964 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.287 0 O-C-N 119.698 -1.876 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.129 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 032 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 4.6 t 69.5 -66.28 0.27 Allowed 'General case' 0 N--CA 1.467 0.388 0 CA-C-O 120.997 0.427 . . . . 0.0 110.707 . . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 159.86 -113.45 0.57 Allowed Glycine 0 CA--C 1.524 0.595 0 N-CA-C 110.766 -0.934 . . . . 0.0 110.766 179.942 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -66.7 -43.62 91.48 Favored Glycine 0 CA--C 1.524 0.647 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 -179.97 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.1 ttt 49.65 -89.65 0.02 OUTLIER 'General case' 0 CA--C 1.542 0.652 0 CA-C-N 115.711 -0.244 . . . . 0.0 111.353 179.833 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.37 -33.81 14.43 Favored 'General case' 0 C--O 1.231 0.124 0 CA-C-O 121.137 0.494 . . . . 0.0 110.046 179.731 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 9.5 mmt85 -63.19 -39.6 95.12 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.629 -0.714 . . . . 0.0 110.151 179.65 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.3 mttm -78.53 -43.37 26.94 Favored 'General case' 0 C--N 1.331 -0.203 0 CA-C-N 115.703 -0.68 . . . . 0.0 110.16 179.721 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 37.3 m-20 -62.52 -33.16 74.35 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.39 179.891 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 20.4 t0 -70.06 -39.29 75.76 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.376 179.924 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 4.2 m -68.09 -33.77 75.14 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.436 179.959 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . . . . . . . . . 69.5 m-70 -67.42 -39.9 85.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.498 179.953 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -63.54 -40.53 97.25 Favored 'General case' 0 C--N 1.328 -0.352 0 CA-C-N 115.714 -0.676 . . . . 0.0 110.459 -179.94 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.82 -54.72 38.3 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.471 -179.871 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 7.5 t0 -60.07 -41.2 91.87 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.349 -179.996 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.2 mt -62.19 -75.44 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-N 115.747 -0.661 . . . . 0.0 110.036 179.752 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.23 -30.04 1.12 Allowed 'General case' 0 CA--C 1.534 0.335 0 CA-C-N 115.176 -0.92 . . . . 0.0 111.846 -178.235 . . . . . . . . 3 3 . 1 . 032 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 22.3 t70 -73.7 -39.43 64.35 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.07 -0.514 . . . . 0.0 110.228 179.903 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 35.8 mt -64.32 -41.0 97.02 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.334 179.993 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 14.1 mmtt -62.62 -44.32 96.58 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.427 179.998 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 12.0 mmm180 -61.49 -32.08 72.09 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.815 -0.629 . . . . 0.0 110.556 -179.913 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.4 mm100 -78.89 -53.29 7.23 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.391 -179.879 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 80.7 m-20 -63.21 -37.19 86.28 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.519 -179.784 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.89 -55.41 29.91 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.854 -0.612 . . . . 0.0 110.428 179.982 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.722 ' O ' HD23 ' B' ' 26' ' ' LEU . 2.2 tt -65.42 -38.47 90.02 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.395 179.978 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.805 ' O ' HG23 ' B' ' 31' ' ' VAL . 12.7 mt -62.8 -55.33 27.37 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.392 179.942 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 6.6 tt0 -58.18 -43.87 87.72 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.558 179.921 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 12.7 tt0 -55.65 -31.26 62.2 Favored 'General case' 0 N--CA 1.465 0.323 0 CA-C-N 115.918 -0.583 . . . . 0.0 110.732 -179.974 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 19.2 tp60 -87.36 -34.39 18.83 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.041 179.665 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.805 HG23 ' O ' ' B' ' 27' ' ' LEU . 44.9 t -70.76 -33.05 51.11 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.658 -0.701 . . . . 0.0 110.245 179.785 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 62.7 ttt-85 -64.91 -39.98 94.35 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.455 179.874 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -63.23 -56.55 15.67 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.428 179.971 . . . . . . . . 1 1 . 1 . 032 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.458 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -67.43 -23.22 65.51 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.28 -179.994 . . . . . . . . 2 2 . 1 . 032 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.379 0 O-C-N 119.922 -1.736 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 5.3 t 60.69 32.68 20.3 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.021 0.439 . . . . 0.0 110.527 . . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -122.05 150.45 17.0 Favored Glycine 0 CA--C 1.525 0.675 0 N-CA-C 110.689 -0.964 . . . . 0.0 110.689 -179.966 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 79.19 46.41 8.21 Favored Glycine 0 CA--C 1.524 0.642 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.995 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -74.72 -33.33 31.0 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.308 0 CA-C-O 121.039 0.447 . . . . 0.0 110.323 -179.977 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tp-100 -63.74 -34.03 76.98 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.466 179.955 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -74.93 -35.03 62.19 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.711 -0.677 . . . . 0.0 110.446 -179.978 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mm-40 -71.67 -43.6 65.75 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.406 179.994 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 -65.36 -38.2 89.33 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.393 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -61.84 -33.61 74.47 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.458 179.958 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 22.3 tttt -80.35 -32.63 37.73 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 115.785 -0.643 . . . . 0.0 110.507 179.944 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.506 HD22 ' HB3' ' B' ' 13' ' ' HIS . 7.3 mt -75.53 -47.45 26.83 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.481 -179.938 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 16.7 mt -62.48 -53.89 41.24 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.234 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.311 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 99.0 p -58.75 -31.55 68.44 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.901 -0.591 . . . . 0.0 110.826 -179.611 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 29.1 mt-10 -72.65 -46.5 53.63 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.374 179.957 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 20.5 tt0 -64.03 -36.7 84.87 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.47 179.941 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -62.02 -36.44 81.56 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.476 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tp -66.53 -32.92 74.57 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.517 179.918 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -75.24 -35.92 61.36 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.428 -179.992 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 60.1 mtp85 -62.39 -41.83 98.95 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.494 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 3.3 tmtt? -65.2 -43.5 91.36 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.521 179.992 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.0 tpt180 -62.17 -40.94 97.71 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.572 179.983 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 16.7 ttt-85 -62.69 -33.72 75.66 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.802 -0.635 . . . . 0.0 110.429 179.931 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 26.8 mt-10 -65.27 -47.25 77.37 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.444 -179.955 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 17.3 tt0 -69.66 -34.8 74.49 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.353 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.415 HD23 ' HA ' ' A' ' 27' ' ' LEU . 19.7 mt -62.54 -45.65 91.99 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.421 -179.98 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 15.6 tttt -62.79 -35.5 80.08 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.427 -179.996 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 25.3 m-70 -62.38 -34.29 76.41 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.77 -0.65 . . . . 0.0 110.43 179.991 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -66.12 -58.04 6.33 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.794 -0.639 . . . . 0.0 110.376 -179.957 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.459 ' HA ' HD13 ' A' ' 31' ' ' LEU . 4.4 mm? -62.73 -34.31 76.92 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.373 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.8 tp10 -66.3 -41.68 89.39 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.844 -0.617 . . . . 0.0 110.415 179.962 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 13.3 mm-40 -76.25 -70.41 0.45 Allowed 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.412 -179.948 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.6 mp -125.42 139.22 53.84 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.447 -179.985 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.397 0 O-C-N 119.93 -1.732 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.105 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 033 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 72.6 m -145.73 32.96 1.04 Allowed 'General case' 0 C--N 1.33 -0.26 0 CA-C-O 121.108 0.48 . . . . 0.0 110.402 . . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.41 -116.12 4.46 Favored Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.779 -0.928 . . . . 0.0 110.779 179.987 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -105.45 41.12 2.24 Favored Glycine 0 CA--C 1.524 0.633 0 N-CA-C 110.803 -0.919 . . . . 0.0 110.803 179.929 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -77.54 -61.56 1.95 Allowed 'General case' 0 C--N 1.33 -0.242 0 CA-C-O 120.993 0.425 . . . . 0.0 110.459 179.935 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 11.7 mmm-85 -66.03 -32.79 74.47 Favored 'General case' 0 C--N 1.329 -0.315 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.431 179.933 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . 0.44 ' O ' HG23 ' B' ' 12' ' ' THR . 13.2 ttp85 -61.99 -43.37 98.99 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.402 -179.938 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 10.7 mmtt -75.64 -41.75 53.37 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 35.5 m-80 -65.31 -37.53 87.41 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.445 179.969 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 26.7 t70 -62.59 -46.39 88.5 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.364 -179.901 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.44 HG23 ' O ' ' B' ' 8' ' ' ARG . 45.5 p -62.19 -32.77 73.45 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.439 -179.981 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.506 ' HB3' HD22 ' A' ' 13' ' ' LEU . 63.4 m-70 -70.15 -36.22 74.59 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.501 179.857 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 44.4 tt0 -71.63 -43.57 65.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.705 -0.679 . . . . 0.0 110.541 -179.899 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -61.33 -53.51 55.73 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.89 -0.595 . . . . 0.0 110.541 -179.962 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.1 t70 -60.81 -42.56 97.89 Favored 'General case' 0 C--N 1.331 -0.213 0 CA-C-N 115.99 -0.55 . . . . 0.0 110.386 179.928 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.503 HG22 ' N ' ' B' ' 18' ' ' ASP . 19.3 mt -61.45 -73.41 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.291 0 CA-C-N 115.735 -0.666 . . . . 0.0 110.095 179.853 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.503 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.1 m-20 -45.63 -32.51 2.39 Favored 'General case' 0 CA--C 1.532 0.28 0 CA-C-N 115.225 -0.898 . . . . 0.0 111.673 -178.246 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t70 -69.25 -41.14 77.34 Favored 'General case' 0 C--N 1.331 -0.209 0 CA-C-N 115.958 -0.565 . . . . 0.0 109.827 179.51 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 47.2 mt -68.65 -35.42 77.23 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.593 -0.73 . . . . 0.0 110.0 179.511 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.437 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 21.9 ttmt -65.35 -47.73 75.43 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.448 -179.968 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 -62.01 -44.85 95.84 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.463 179.982 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 68.4 tp60 -65.72 -54.1 31.79 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.79 -0.641 . . . . 0.0 110.376 179.986 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.468 ' HA ' HD12 ' B' ' 27' ' ' LEU . 4.1 m-20 -61.91 -33.14 73.7 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.515 -179.953 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.437 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.47 -56.71 17.16 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.508 -179.932 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 1.6 tp -61.77 -32.4 72.67 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.552 -179.976 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.83 ' O ' HG23 ' B' ' 31' ' ' VAL . 47.9 mt -63.57 -59.26 4.85 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.425 179.974 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . 0.415 ' OE1' HD21 ' A' ' 27' ' ' LEU . 1.1 mt-10 -60.75 -38.71 86.12 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-O 121.337 0.589 . . . . 0.0 110.173 -179.961 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 3.9 tt0 -55.39 -28.8 56.34 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.46 -0.791 . . . . 0.0 110.977 179.998 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 46.6 tt0 -94.55 -32.17 13.58 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 116.076 -0.511 . . . . 0.0 110.464 179.84 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.83 HG23 ' O ' ' B' ' 27' ' ' LEU . 34.7 t -68.76 -35.48 69.88 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.212 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.371 -179.924 . . . . . . . . 2 2 . 1 . 033 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 14.1 ptm180 -60.84 -32.34 71.74 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.69 -179.9 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -81.13 -43.46 19.36 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.754 -0.657 . . . . 0.0 110.455 179.956 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 5.9 mp -91.43 102.7 15.38 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.486 179.973 . . . . . . . . 1 1 . 1 . 033 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.334 0 O-C-N 119.843 -1.785 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.096 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 18.5 p -156.5 124.59 5.64 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-O 121.069 0.461 . . . . 0.0 110.404 . . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -154.59 116.44 0.73 Allowed Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.764 -0.934 . . . . 0.0 110.764 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 115.51 -32.65 5.61 Favored Glycine 0 CA--C 1.525 0.658 0 N-CA-C 110.728 -0.949 . . . . 0.0 110.728 179.979 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.432 HG22 ' CE ' ' B' ' 6' ' ' MET . 21.7 t -64.71 -32.32 57.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.273 0 CA-C-O 120.963 0.411 . . . . 0.0 110.305 -179.923 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 25.5 mt-30 -61.66 -40.1 93.74 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.949 -0.569 . . . . 0.0 110.397 -179.931 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -75.29 -35.24 61.31 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.9 -0.591 . . . . 0.0 110.432 -179.884 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 16.2 tt0 -74.6 -32.11 62.24 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.472 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 30.2 tt0 -67.52 -47.0 71.21 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.536 -179.915 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . 0.59 ' HA ' HD12 ' A' ' 14' ' ' ILE . 11.9 pt20 -62.65 -30.12 71.14 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.78 -179.948 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 15.4 mtpp -69.9 -44.2 70.17 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.042 -0.527 . . . . 0.0 110.679 -179.845 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.664 HD22 ' HB3' ' B' ' 13' ' ' HIS . 15.1 mt -60.88 -37.36 81.9 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.745 -0.661 . . . . 0.0 110.663 -179.789 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.59 HD12 ' HA ' ' A' ' 11' ' ' GLN . 36.8 mt -67.51 -55.3 17.71 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.929 -0.578 . . . . 0.0 110.313 -179.984 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 18.3 m -59.65 -31.4 69.5 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.872 -0.603 . . . . 0.0 110.635 -179.719 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 4.0 mm-40 -62.03 -58.63 7.12 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.024 -0.535 . . . . 0.0 110.409 179.911 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -61.33 -32.35 72.22 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.453 -179.999 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -62.47 -41.85 99.07 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.393 -179.958 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.422 HD23 ' O ' ' A' ' 19' ' ' LEU . 3.0 tt -61.93 -38.22 87.62 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.361 179.933 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 6.3 mt -62.97 -33.05 74.57 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.727 -0.67 . . . . 0.0 110.382 179.943 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 23.5 mtt180 -65.69 -37.94 87.86 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.414 179.999 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -61.99 -42.85 99.6 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.329 179.95 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.3 ttt180 -62.74 -32.38 73.49 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.363 179.761 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.464 ' HA ' HD12 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.66 -50.23 74.35 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.447 179.99 . . . . . . . . 3 3 . 1 . 034 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 4.9 tp10 -62.93 -37.16 85.89 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.716 -0.674 . . . . 0.0 110.353 179.935 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -64.29 -33.77 76.6 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.342 179.952 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.464 HD12 ' HA ' ' A' ' 24' ' ' ARG . 24.6 mt -63.24 -46.03 88.83 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.4 mmtp -62.67 -33.33 74.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.361 179.971 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 52.6 m-70 -69.11 -33.28 73.25 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.351 -179.972 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 30.3 mttm -70.1 -32.5 70.58 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.775 -0.648 . . . . 0.0 110.431 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.547 HD23 HG22 ' B' ' 31' ' ' VAL . 0.2 OUTLIER -67.53 -38.51 84.34 Favored 'General case' 0 C--N 1.333 -0.141 0 CA-C-N 115.817 -0.628 . . . . 0.0 110.345 -179.94 . . . . . . . . 3 3 . 1 . 034 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -84.59 -29.55 25.73 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.645 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -78.62 -64.48 1.16 Allowed 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.064 -0.516 . . . . 0.0 110.407 -179.962 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.4 mt -132.19 98.16 4.33 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.43 179.951 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.391 0 O-C-N 119.899 -1.751 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 034 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 85.9 m 60.6 32.79 20.43 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.144 0.497 . . . . 0.0 110.501 . . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -140.29 44.27 1.07 Allowed Glycine 0 CA--C 1.524 0.632 0 N-CA-C 110.775 -0.93 . . . . 0.0 110.775 179.925 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 156.57 65.28 0.01 OUTLIER Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.706 -0.958 . . . . 0.0 110.706 -179.939 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.432 ' CE ' HG22 ' A' ' 6' ' ' VAL . 21.4 ttt -63.99 -64.89 0.77 Allowed 'General case' 0 C--N 1.33 -0.274 0 CA-C-O 121.093 0.473 . . . . 0.0 110.556 -179.911 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 16.0 ttp85 -75.27 -31.48 60.76 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.678 -179.907 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 5.2 mmm180 -59.21 -50.09 75.35 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.727 -179.927 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.19 -43.51 64.4 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.504 179.961 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . 0.401 ' OD1' HD11 ' A' ' 13' ' ' LEU . 15.7 m-80 -61.32 -37.69 84.19 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.567 -179.928 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 13.2 t70 -61.79 -53.69 52.54 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.97 -0.559 . . . . 0.0 110.415 -179.928 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 3.7 p -62.25 -32.18 72.85 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.59 -179.965 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.664 ' HB3' HD22 ' A' ' 13' ' ' LEU . 31.3 m-70 -64.79 -45.26 87.07 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.612 -179.914 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 11.0 tt0 -60.77 -30.91 70.31 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.672 -0.695 . . . . 0.0 110.717 -179.843 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 7.5 mm100 -71.76 -38.84 70.32 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.934 -0.576 . . . . 0.0 110.628 -179.83 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -59.23 -45.73 90.36 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.744 -179.769 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.516 HG22 ' N ' ' B' ' 18' ' ' ASP . 1.0 OUTLIER -63.11 -70.86 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.82 -0.627 . . . . 0.0 110.093 -179.944 . . . . . . . . 3 3 . 1 . 034 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.516 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.3 m-20 -46.31 -28.96 1.45 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.456 -0.793 . . . . 0.0 112.006 -178.272 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 16.7 t70 -75.91 -36.34 59.46 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.133 -0.485 . . . . 0.0 110.218 179.909 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 43.4 mt -73.18 -38.59 66.1 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.41 -179.957 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -62.13 -44.26 97.02 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.495 -179.963 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 13.9 tpt180 -63.52 -34.29 77.46 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.38 -179.977 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.7 tm0? -73.34 -50.64 20.95 Favored 'General case' 0 C--N 1.329 -0.288 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.42 179.958 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.412 ' OD1' HD12 ' A' ' 27' ' ' LEU . 33.8 m-20 -67.55 -32.44 73.2 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.456 -179.961 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -63.08 -33.65 75.9 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.419 -179.987 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.446 HD12 ' HA ' ' B' ' 26' ' ' LEU . 8.2 tp -74.82 -40.65 60.96 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.882 -0.599 . . . . 0.0 110.439 -179.951 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.863 ' O ' HG23 ' B' ' 31' ' ' VAL . 19.2 mt -62.21 -51.34 68.16 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.926 -0.579 . . . . 0.0 110.504 179.962 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 1.9 tp10 -58.5 -44.88 89.59 Favored 'General case' 0 N--CA 1.464 0.24 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.555 179.858 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 9.4 mt-30 -54.95 -30.85 59.8 Favored 'General case' 0 N--CA 1.466 0.341 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.776 179.934 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 18.3 tt0 -88.15 -33.89 18.05 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.127 179.679 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.863 HG23 ' O ' ' B' ' 27' ' ' LEU . 43.3 t -70.12 -33.43 54.9 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.22 0 CA-C-N 115.686 -0.688 . . . . 0.0 110.217 179.869 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 42.9 mtp180 -65.66 -39.0 90.92 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.359 -179.989 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -62.68 -45.13 94.2 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.457 179.969 . . . . . . . . 1 1 . 1 . 034 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.45 HD13 ' HA ' ' B' ' 34' ' ' LEU . 4.5 mm? -75.09 107.39 7.13 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.385 179.987 . . . . . . . . 2 2 . 1 . 034 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.385 0 O-C-N 119.823 -1.798 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.049 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 4.5 m -98.26 118.87 35.88 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-O 121.058 0.456 . . . . 0.0 110.373 . . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -168.17 -93.93 0.09 OUTLIER Glycine 0 CA--C 1.525 0.683 0 N-CA-C 110.75 -0.94 . . . . 0.0 110.75 179.99 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -106.9 35.17 5.21 Favored Glycine 0 CA--C 1.524 0.626 0 N-CA-C 110.706 -0.958 . . . . 0.0 110.706 -179.948 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.577 HG22 ' HE2' ' B' ' 6' ' ' MET . 21.6 t -75.77 -38.87 38.01 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.088 0.471 . . . . 0.0 110.347 179.978 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -61.72 -40.33 94.66 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.52 -179.969 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -65.26 -49.1 70.9 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.885 -0.598 . . . . 0.0 110.429 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 -64.3 -33.31 75.54 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.456 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -77.07 -32.38 56.71 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.481 -179.924 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 24.2 mt-30 -61.64 -32.8 72.97 Favored 'General case' 0 C--N 1.332 -0.171 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.471 -179.953 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.2 mtmm -89.42 -40.68 12.56 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.588 -179.968 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.77 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.0 mt -59.68 -39.92 86.11 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.957 -0.565 . . . . 0.0 110.628 -179.947 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 61.2 mt -76.28 -47.24 31.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.28 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.343 179.905 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 29.9 t -59.06 -48.32 82.03 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.797 -179.335 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.27 -33.03 75.01 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 116.019 -0.537 . . . . 0.0 110.508 -179.915 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 27.2 tt0 -72.17 -39.9 68.34 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.379 -179.991 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -62.03 -41.76 98.45 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.595 179.907 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 2.2 tt -61.97 -49.88 74.35 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.78 -0.645 . . . . 0.0 110.334 179.909 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.2 mt -64.6 -32.07 73.56 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.758 -0.655 . . . . 0.0 110.375 179.904 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 18.8 mtp180 -61.26 -37.48 83.28 Favored 'General case' 0 C--N 1.332 -0.191 0 CA-C-N 115.916 -0.583 . . . . 0.0 110.356 179.939 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 39.6 mttt -71.2 -29.32 65.01 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.739 -0.664 . . . . 0.0 110.543 179.862 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -32.68 48.73 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 116.108 -0.496 . . . . 0.0 110.394 -179.951 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.554 ' HD3' HD23 ' B' ' 20' ' ' LEU . 10.5 ttt-85 -74.09 -49.35 24.36 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.533 -179.893 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.53 -30.97 68.97 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.672 -179.841 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 5.1 tt0 -68.0 -45.08 75.09 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.037 -0.529 . . . . 0.0 110.317 179.888 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.422 HD12 ' HA ' ' A' ' 24' ' ' ARG . 10.3 mt -63.89 -41.5 97.71 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.304 179.969 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -62.11 -35.93 80.21 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.862 -0.608 . . . . 0.0 110.455 179.952 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m-70 -62.32 -34.5 76.74 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.842 -0.617 . . . . 0.0 110.417 -179.98 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 8.6 mttt -65.5 -47.32 76.41 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.844 -0.616 . . . . 0.0 110.419 179.929 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.499 HD22 ' N ' ' A' ' 31' ' ' LEU . 4.3 mm? -70.72 -33.49 70.9 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.793 -0.64 . . . . 0.0 110.352 -179.956 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -63.32 -34.53 77.9 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.497 -179.978 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -61.94 -53.98 48.11 Favored 'General case' 0 C--N 1.332 -0.174 0 CA-C-N 115.737 -0.665 . . . . 0.0 110.518 -179.932 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.464 HD13 ' HA ' ' A' ' 34' ' ' LEU . 4.5 mm? -106.87 34.93 3.19 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 115.778 -0.646 . . . . 0.0 110.368 -179.908 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.382 0 O-C-N 119.896 -1.753 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.106 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 035 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 3.5 m -155.59 83.75 1.04 Allowed 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.088 0.471 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 60.88 43.68 99.0 Favored Glycine 0 CA--C 1.525 0.695 0 N-CA-C 110.673 -0.971 . . . . 0.0 110.673 -179.955 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 83.67 67.78 1.44 Allowed Glycine 0 CA--C 1.525 0.707 0 N-CA-C 110.667 -0.973 . . . . 0.0 110.667 -179.931 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.577 ' HE2' HG22 ' A' ' 6' ' ' VAL . 5.2 ttt -77.21 -53.29 7.92 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-O 121.108 0.48 . . . . 0.0 110.504 -179.873 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 19.8 mtt180 -79.04 -33.82 44.42 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 115.746 -0.661 . . . . 0.0 110.372 -179.971 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . 0.65 ' O ' HG23 ' B' ' 12' ' ' THR . 32.8 ttp180 -61.54 -37.51 84.03 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.922 -0.581 . . . . 0.0 110.605 -179.901 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . 0.4 ' O ' ' CD2' ' B' ' 13' ' ' HIS . 23.7 mttt -81.19 -48.0 12.67 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.437 179.919 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 -61.71 -42.3 98.77 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.759 -0.655 . . . . 0.0 110.487 -179.876 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 37.1 t70 -62.44 -46.7 87.37 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.366 -179.975 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . 0.65 HG23 ' O ' ' B' ' 8' ' ' ARG . 37.4 p -62.38 -32.65 73.49 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.376 179.965 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.77 ' HB3' HD22 ' A' ' 13' ' ' LEU . 48.2 m-70 -70.11 -39.46 75.47 Favored 'General case' 0 C--N 1.332 -0.186 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.342 179.966 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -64.62 -48.97 72.92 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.656 -0.702 . . . . 0.0 110.485 -179.921 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 18.5 mm-40 -62.19 -45.94 91.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.578 -179.916 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -59.74 -41.89 91.96 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.956 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.522 HG22 ' N ' ' B' ' 18' ' ' ASP . 8.3 mm -61.79 -75.32 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.329 -0.295 0 CA-C-N 115.718 -0.674 . . . . 0.0 110.195 179.778 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.522 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.5 OUTLIER -45.68 -31.67 2.06 Favored 'General case' 0 CA--C 1.534 0.329 0 CA-C-N 115.195 -0.911 . . . . 0.0 111.847 -178.161 . . . . . . . . 3 3 . 1 . 035 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 12.1 t70 -71.9 -38.12 70.0 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.084 -0.507 . . . . 0.0 110.223 179.856 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . 0.554 HD23 ' HD3' ' A' ' 24' ' ' ARG . 11.4 mt -63.41 -48.32 78.32 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.32 179.746 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.455 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 7.2 mtpt -65.48 -31.46 72.54 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 115.681 -0.69 . . . . 0.0 110.634 -179.785 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . 0.539 ' O ' HD13 ' B' ' 26' ' ' LEU . 3.3 tpt85 -78.94 -40.37 32.14 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.531 -179.77 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 9.9 mm100 -76.1 -48.62 20.05 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.556 -179.863 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 6.7 m-20 -61.29 -38.59 87.35 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.614 -179.927 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.455 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.36 -49.38 77.19 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.846 -0.615 . . . . 0.0 110.475 -179.952 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . 0.539 HD13 ' O ' ' B' ' 22' ' ' ARG . 5.2 mp -70.88 -28.91 64.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.87 -0.604 . . . . 0.0 110.648 179.978 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 11.3 mt -72.42 -48.71 39.09 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.526 -179.92 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 8.0 tt0 -56.8 -48.65 77.45 Favored 'General case' 0 N--CA 1.465 0.304 0 CA-C-N 115.904 -0.589 . . . . 0.0 111.103 -179.67 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -58.49 -31.24 67.67 Favored 'General case' 0 N--CA 1.465 0.305 0 CA-C-O 121.117 0.484 . . . . 0.0 110.621 -179.915 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 29.2 tp60 -82.96 -34.68 26.4 Favored 'General case' 0 C--N 1.333 -0.146 0 CA-C-O 121.382 0.611 . . . . 0.0 109.905 179.422 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 62.5 t -72.27 -32.68 43.64 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.186 0 CA-C-N 115.414 -0.812 . . . . 0.0 110.097 179.655 . . . . . . . . 2 2 . 1 . 035 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 15.0 ttp85 -74.7 -38.63 62.3 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.938 -0.574 . . . . 0.0 110.438 -179.993 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -67.03 -52.45 42.23 Favored 'General case' 0 C--N 1.332 -0.18 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.416 -179.981 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.0 mp -75.25 177.94 6.16 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.424 -179.922 . . . . . . . . 1 1 . 1 . 035 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.353 0 O-C-N 119.933 -1.73 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.075 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 13.8 m -118.0 83.44 2.0 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-O 121.083 0.468 . . . . 0.0 110.405 . . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -148.05 110.56 0.51 Allowed Glycine 0 CA--C 1.524 0.636 0 N-CA-C 110.753 -0.939 . . . . 0.0 110.753 179.962 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 120.12 -32.22 5.0 Favored Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.775 -0.93 . . . . 0.0 110.775 179.999 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.449 HG11 ' HG2' ' B' ' 6' ' ' MET . 21.6 t -61.7 -32.24 53.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.272 0 CA-C-O 121.102 0.477 . . . . 0.0 110.472 179.922 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.4 mp0 -61.7 -32.83 73.06 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.846 -0.616 . . . . 0.0 110.534 179.962 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -84.22 -33.29 24.15 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.796 -0.638 . . . . 0.0 110.47 179.884 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 17.7 mt-10 -74.77 -44.85 47.52 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.816 -0.629 . . . . 0.0 110.394 179.975 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -64.65 -37.03 86.18 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.364 179.974 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 29.9 mt-30 -69.74 -35.8 75.29 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 30.9 mttm -69.89 -39.09 76.45 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.347 -179.991 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.746 HD22 ' HB3' ' B' ' 13' ' ' HIS . 8.6 mt -64.87 -49.34 70.9 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.893 -0.594 . . . . 0.0 110.495 -179.885 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 26.2 mt -62.01 -50.14 81.31 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.256 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.382 -179.969 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 23.6 t -59.06 -30.26 67.93 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.837 -179.463 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 -73.39 -56.84 4.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.021 -0.536 . . . . 0.0 110.468 179.993 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 15.1 pt-20 -60.07 -41.36 92.23 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.92 -0.582 . . . . 0.0 110.581 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 5.6 t70 -60.74 -32.81 72.08 Favored 'General case' 0 C--N 1.331 -0.202 0 CA-C-N 115.921 -0.581 . . . . 0.0 110.377 179.834 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 1.9 tt -61.11 -55.33 33.8 Favored 'General case' 0 N--CA 1.463 0.178 0 CA-C-N 115.945 -0.571 . . . . 0.0 109.719 179.48 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.4 HD13 ' HG3' ' B' ' 21' ' ' LYS . 6.2 mt -70.46 -25.04 62.99 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.495 -0.775 . . . . 0.0 110.323 178.997 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.3 tpt85 -54.97 -59.05 5.27 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.057 -0.52 . . . . 0.0 110.87 179.982 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 8.5 ttmt -66.25 -37.1 84.7 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.364 -179.925 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 49.4 ttt180 -64.64 -32.62 74.37 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.827 -0.624 . . . . 0.0 110.464 -179.962 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 58.0 ttp85 -68.85 -42.96 76.41 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.58 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.404 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 6.8 mt-10 -60.91 -54.93 38.96 Favored 'General case' 0 C--N 1.331 -0.208 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.602 179.981 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 9.8 mm100 -60.54 -31.77 70.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.806 -0.634 . . . . 0.0 110.631 -179.999 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 11.9 mt -68.07 -47.82 67.25 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.87 -0.605 . . . . 0.0 110.459 -179.923 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 40.4 mtpt -68.87 -27.82 66.15 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.782 -0.645 . . . . 0.0 110.915 -179.87 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.404 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 12.5 m-70 -72.28 -59.91 2.5 Favored 'General case' 0 C--N 1.331 -0.199 0 CA-C-N 116.292 -0.413 . . . . 0.0 110.818 -179.715 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.609 ' CE ' HG11 ' B' ' 31' ' ' VAL . 1.0 OUTLIER -53.02 -24.5 9.81 Favored 'General case' 0 N--CA 1.466 0.331 0 CA-C-N 116.168 -0.469 . . . . 0.0 111.471 -179.6 . . . . . . . . 3 3 . 1 . 036 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.747 HD12 HG22 ' B' ' 31' ' ' VAL . 0.7 OUTLIER -95.9 -39.38 9.83 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-O 121.132 0.491 . . . . 0.0 110.507 179.966 . . . . . . . . 3 3 . 1 . 036 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -100.11 35.16 2.13 Favored 'General case' 0 C--N 1.332 -0.192 0 CA-C-N 115.831 -0.622 . . . . 0.0 111.034 -179.539 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -98.15 36.57 1.56 Allowed 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.129 0.49 . . . . 0.0 110.546 179.624 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.2 mp -122.78 -36.63 2.86 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.402 179.981 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.341 0 O-C-N 119.737 -1.852 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.117 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 036 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 99.7 m -66.12 97.82 0.4 Allowed 'General case' 0 C--N 1.33 -0.279 0 CA-C-O 121.119 0.485 . . . . 0.0 110.446 . . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -153.18 -78.84 0.02 OUTLIER Glycine 0 CA--C 1.525 0.669 0 N-CA-C 110.765 -0.934 . . . . 0.0 110.765 179.967 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -93.08 76.28 1.18 Allowed Glycine 0 CA--C 1.525 0.681 0 N-CA-C 110.787 -0.925 . . . . 0.0 110.787 -179.967 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.449 ' HG2' HG11 ' A' ' 6' ' ' VAL . 30.1 mtp -82.64 -57.7 3.22 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.218 0.532 . . . . 0.0 110.498 179.938 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 46.7 mtm180 -64.81 -34.12 77.62 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.78 -0.646 . . . . 0.0 110.354 -179.965 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 6.1 tmm_? -65.2 -53.51 43.61 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.504 -179.914 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 24.0 tttt -61.96 -41.51 98.08 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.511 -179.955 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 45.1 m-80 -67.91 -31.05 70.55 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.621 -179.884 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 35.6 t70 -60.54 -60.48 3.74 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.0 -0.545 . . . . 0.0 110.577 -180.0 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 t -60.86 -32.16 71.58 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.824 -0.625 . . . . 0.0 110.54 -179.973 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.746 ' HB3' HD22 ' A' ' 13' ' ' LEU . 9.4 m-70 -60.79 -32.73 72.06 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 115.811 -0.631 . . . . 0.0 110.604 179.991 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 33.1 mm-40 -74.56 -51.15 15.43 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.799 -0.637 . . . . 0.0 110.575 -179.913 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 23.5 mt-30 -60.98 -39.95 91.61 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.629 -179.763 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 5.8 t70 -61.07 -43.67 98.54 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.419 -179.944 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.51 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.5 mt -60.2 -74.26 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.264 0 CA-C-N 115.789 -0.642 . . . . 0.0 110.256 179.931 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.51 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.2 m-20 -45.72 -29.52 1.31 Allowed 'General case' 0 CA--C 1.534 0.345 0 CA-C-N 115.178 -0.919 . . . . 0.0 111.905 -178.084 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.8 t70 -74.84 -37.62 62.22 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.436 179.797 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 45.4 mt -69.14 -43.85 73.52 Favored 'General case' 0 C--N 1.332 -0.177 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.382 179.921 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.421 ' O ' ' HB2' ' B' ' 25' ' ' ALA . 64.1 mttt -61.04 -46.4 90.88 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.629 -179.822 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 26.2 ttt-85 -61.11 -40.05 92.27 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.583 -179.847 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 70.2 tp60 -72.45 -53.54 11.87 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.907 -0.588 . . . . 0.0 110.492 -179.882 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.7 m-20 -62.3 -31.72 72.36 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.868 -0.605 . . . . 0.0 110.626 -179.903 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.421 ' HB2' ' O ' ' B' ' 21' ' ' LYS . . . -61.17 -54.16 47.91 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.557 -179.897 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 9.8 mt -69.76 -31.73 69.85 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.51 -179.886 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.645 ' O ' HG23 ' B' ' 31' ' ' VAL . 20.8 mt -61.28 -64.49 0.93 Allowed 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 116.041 -0.527 . . . . 0.0 110.563 -179.958 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -59.98 -30.53 69.18 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.738 -179.85 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.8 mm100 -60.21 -31.7 70.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.566 -179.972 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -89.21 -32.2 17.55 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.96 -0.564 . . . . 0.0 110.51 -179.953 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.747 HG22 HD12 ' A' ' 31' ' ' LEU . 33.0 t -63.39 -38.99 83.63 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.23 0 CA-C-N 115.879 -0.6 . . . . 0.0 110.261 -179.937 . . . . . . . . 2 2 . 1 . 036 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 9.4 ptp180 -61.62 -30.72 70.88 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.653 179.994 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -71.3 -32.9 69.19 Favored 'General case' 0 C--N 1.332 -0.178 0 CA-C-N 115.908 -0.587 . . . . 0.0 110.361 179.955 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 2.1 mp -108.78 28.6 8.27 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.409 -179.949 . . . . . . . . 1 1 . 1 . 036 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.383 0 O-C-N 119.871 -1.768 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.099 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.0 t 60.61 32.51 20.37 Favored 'General case' 0 C--N 1.332 -0.193 0 CA-C-O 121.033 0.444 . . . . 0.0 110.587 . . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . -69.29 -114.23 0.03 OUTLIER Glycine 0 CA--C 1.525 0.692 0 N-CA-C 110.761 -0.936 . . . . 0.0 110.761 -179.947 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -99.6 33.89 5.87 Favored Glycine 0 CA--C 1.525 0.676 0 N-CA-C 110.748 -0.941 . . . . 0.0 110.748 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.528 HG21 ' HB2' ' B' ' 6' ' ' MET . 12.3 p -61.99 -31.77 52.24 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.274 0 CA-C-O 121.048 0.451 . . . . 0.0 110.367 179.958 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.3 mt-30 -60.37 -37.42 80.68 Favored 'General case' 0 C--N 1.331 -0.196 0 CA-C-N 115.883 -0.598 . . . . 0.0 110.602 179.995 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -68.64 -49.15 61.44 Favored 'General case' 0 C--N 1.331 -0.226 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.291 179.846 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 30.5 mt-10 -62.17 -32.99 73.68 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-N 115.755 -0.657 . . . . 0.0 110.38 179.882 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 6.2 tt0 -70.42 -36.07 73.79 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.343 179.971 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -61.32 -33.13 73.08 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.493 179.93 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 20.9 mttt -79.24 -32.72 43.93 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.784 -0.644 . . . . 0.0 110.416 179.9 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.694 HD22 ' HB3' ' B' ' 13' ' ' HIS . 12.6 mt -72.2 -44.84 62.36 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.839 -0.618 . . . . 0.0 110.448 -179.878 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 11.3 mt -61.62 -55.57 23.52 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.217 0 CA-C-N 115.878 -0.601 . . . . 0.0 110.5 -179.871 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 26.2 t -58.07 -31.69 67.32 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.845 -179.659 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 2.9 mm-40 -69.21 -63.13 1.12 Allowed 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.898 -0.592 . . . . 0.0 110.684 -179.985 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 pp20? -60.57 -31.17 70.3 Favored 'General case' 0 C--N 1.331 -0.214 0 CA-C-N 115.857 -0.61 . . . . 0.0 110.823 -179.644 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . 0.402 ' HA ' ' CD ' ' A' ' 21' ' ' ARG . 35.6 t70 -60.01 -37.48 79.83 Favored 'General case' 0 N--CA 1.464 0.246 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.556 -179.845 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 4.1 mt -71.54 -34.79 70.34 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.235 179.697 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 3.5 mt -70.48 -48.45 55.7 Favored 'General case' 0 C--N 1.33 -0.254 0 CA-C-N 115.598 -0.728 . . . . 0.0 110.544 -179.994 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.402 ' CD ' ' HA ' ' A' ' 18' ' ' ASP . 16.6 ptm180 -60.22 -32.13 70.83 Favored 'General case' 0 N--CA 1.463 0.192 0 CA-C-N 116.121 -0.49 . . . . 0.0 110.388 -179.999 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 20.4 tptt -63.89 -37.32 86.98 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.847 -0.615 . . . . 0.0 109.894 179.445 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 66.9 ttt180 -68.36 -31.96 71.72 Favored 'General case' 0 C--N 1.331 -0.204 0 CA-C-N 115.585 -0.734 . . . . 0.0 110.209 179.592 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 14.2 mtm180 -60.88 -45.73 93.42 Favored 'General case' 0 C--N 1.332 -0.187 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.303 179.877 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -62.05 -40.54 96.11 Favored 'General case' 0 C--N 1.33 -0.283 0 CA-C-N 115.822 -0.626 . . . . 0.0 110.38 -179.943 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 6.0 tp60 -65.28 -36.83 85.28 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.316 179.899 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.564 HD12 ' OD1' ' B' ' 24' ' ' ASN . 14.8 mt -71.69 -38.64 70.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.733 -0.667 . . . . 0.0 110.319 -179.981 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 76.0 mttt -63.3 -34.56 77.94 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.426 -179.963 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 47.4 m-70 -67.28 -41.22 85.83 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.866 -0.606 . . . . 0.0 110.431 179.964 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.6 -32.01 73.35 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.824 -0.626 . . . . 0.0 110.604 179.974 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -81.06 -42.2 21.42 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.877 -0.601 . . . . 0.0 110.615 -179.894 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -78.76 -66.19 0.89 Allowed 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.948 -0.569 . . . . 0.0 110.68 -179.727 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 28.0 mm-40 -60.9 -51.28 69.94 Favored 'General case' 0 C--N 1.33 -0.266 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.626 -179.858 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt 60.54 29.8 19.28 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.979 -0.555 . . . . 0.0 110.51 -179.958 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.337 0 O-C-N 119.942 -1.723 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 037 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 2.5 t -98.93 104.9 16.98 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-O 121.115 0.483 . . . . 0.0 110.417 . . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -139.41 -103.27 0.56 Allowed Glycine 0 CA--C 1.524 0.639 0 N-CA-C 110.855 -0.898 . . . . 0.0 110.855 179.919 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -81.35 61.57 4.59 Favored Glycine 0 CA--C 1.525 0.68 0 N-CA-C 110.795 -0.922 . . . . 0.0 110.795 -179.99 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.528 ' HB2' HG21 ' A' ' 6' ' ' VAL . 3.3 ptt? -60.95 -37.01 80.89 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.09 0.472 . . . . 0.0 110.574 -179.901 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -62.5 -35.49 79.54 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.823 -0.626 . . . . 0.0 110.435 -179.983 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 9.9 mtp180 -68.65 -33.37 73.88 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.859 -0.61 . . . . 0.0 110.472 -179.972 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 30.9 mttp -77.07 -41.42 42.35 Favored 'General case' 0 C--N 1.332 -0.184 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.436 -179.979 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 14.6 m120 -63.7 -41.05 98.16 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.802 -0.636 . . . . 0.0 110.386 -179.986 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 4.7 t70 -64.75 -44.75 89.09 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.801 -0.636 . . . . 0.0 110.393 179.974 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 17.4 m -63.96 -32.71 74.34 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.375 -179.995 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.694 ' HB3' HD22 ' A' ' 13' ' ' LEU . 19.4 m-70 -62.21 -41.09 98.06 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.876 -0.602 . . . . 0.0 110.429 179.969 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 2.9 mt-30 -73.6 -45.14 54.89 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.502 -179.925 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -61.57 -47.58 84.87 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.488 179.987 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 6.8 t0 -61.1 -39.0 88.29 Favored 'General case' 0 C--N 1.331 -0.198 0 CA-C-N 115.939 -0.573 . . . . 0.0 110.25 179.834 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.509 HG22 ' N ' ' B' ' 18' ' ' ASP . 20.0 mt -61.71 -73.26 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.265 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.1 179.657 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.509 ' N ' HG22 ' B' ' 17' ' ' ILE . 2.2 m-20 -47.47 -31.82 4.57 Favored 'General case' 0 CA--C 1.533 0.308 0 CA-C-N 115.149 -0.932 . . . . 0.0 111.815 -178.256 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 8.5 t70 -75.58 -31.17 59.88 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.052 -0.522 . . . . 0.0 110.515 179.857 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 18.7 mt -69.55 -38.49 77.48 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.947 -0.57 . . . . 0.0 110.253 179.734 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 31.9 mttp -64.35 -51.16 64.72 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.698 -0.683 . . . . 0.0 110.389 179.978 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 5.9 ptm85 -59.8 -32.09 70.3 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.831 -0.622 . . . . 0.0 110.447 179.916 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.404 ' NE2' HD11 ' B' ' 27' ' ' LEU . 45.2 tp60 -72.44 -58.71 3.17 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.241 179.91 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . 0.564 ' OD1' HD12 ' A' ' 27' ' ' LEU . 41.6 m-20 -60.91 -30.44 70.19 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.909 -0.587 . . . . 0.0 110.698 179.981 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -60.65 -57.02 14.5 Favored 'General case' 0 C--N 1.331 -0.216 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.826 -179.803 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 4.1 mp -61.29 -47.88 83.95 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.925 -0.579 . . . . 0.0 110.706 -179.777 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.882 ' O ' HG23 ' B' ' 31' ' ' VAL . 4.5 mp -61.42 -54.1 48.0 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.601 -179.762 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -57.17 -44.84 83.91 Favored 'General case' 0 N--CA 1.463 0.212 0 CA-C-N 115.945 -0.57 . . . . 0.0 110.744 179.968 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 2.6 tp-100 -55.32 -29.72 58.83 Favored 'General case' 0 N--CA 1.465 0.321 0 CA-C-N 115.756 -0.656 . . . . 0.0 110.889 179.963 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 21.5 tt0 -92.05 -31.07 15.7 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.975 -0.557 . . . . 0.0 110.427 179.869 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.882 HG23 ' O ' ' B' ' 27' ' ' LEU . 45.5 t -71.54 -35.4 56.3 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.944 -0.571 . . . . 0.0 110.544 -179.898 . . . . . . . . 2 2 . 1 . 037 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.0 ptm180 -61.27 -31.65 71.46 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 116.186 -0.461 . . . . 0.0 110.575 -179.79 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -66.29 -33.53 75.95 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.045 -0.525 . . . . 0.0 110.441 179.825 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 3.6 mt -95.61 92.65 6.72 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.374 -179.99 . . . . . . . . 1 1 . 1 . 037 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.325 0 O-C-N 119.897 -1.752 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.089 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 3.9 m 60.53 32.56 20.48 Favored 'General case' 0 C--N 1.332 -0.196 0 CA-C-O 121.093 0.473 . . . . 0.0 110.51 . . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 81.61 -117.32 4.39 Favored Glycine 0 CA--C 1.525 0.682 0 N-CA-C 110.729 -0.949 . . . . 0.0 110.729 179.956 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -167.72 41.96 0.24 Allowed Glycine 0 CA--C 1.526 0.721 0 N-CA-C 110.723 -0.951 . . . . 0.0 110.723 -179.96 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.611 HG23 HD21 ' B' ' 10' ' ' ASN . 12.7 p -63.57 -37.17 78.89 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.245 0 CA-C-O 121.033 0.444 . . . . 0.0 110.275 -179.919 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.6 tm0? -61.18 -43.86 98.21 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.931 -0.577 . . . . 0.0 110.483 179.986 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.68 -50.57 68.73 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.873 -0.603 . . . . 0.0 110.393 179.953 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.402 ' O ' HD12 ' A' ' 13' ' ' LEU . 8.5 mm-40 -62.78 -33.24 74.76 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.791 -0.641 . . . . 0.0 110.369 179.992 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.491 ' OE2' HD11 ' A' ' 14' ' ' ILE . 13.1 tt0 -62.2 -43.0 99.81 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.34 -179.991 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 7.7 mm-40 -60.55 -38.41 84.41 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.85 -0.614 . . . . 0.0 110.428 179.917 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 1.5 tmtm? -79.22 -31.99 43.8 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.437 -179.984 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.543 HD22 ' CB ' ' B' ' 13' ' ' HIS . 3.2 mt -68.03 -47.18 69.13 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.833 -0.622 . . . . 0.0 110.602 -179.952 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.491 HD11 ' OE2' ' A' ' 10' ' ' GLU . 22.7 mt -61.64 -51.19 75.77 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.869 -0.605 . . . . 0.0 110.348 -179.946 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 m -58.39 -30.8 67.1 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.971 -0.559 . . . . 0.0 110.9 -179.526 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . . . . . . . . . 18.8 mt-10 -69.36 -57.54 5.16 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.39 179.958 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 9.8 pt-20 -60.12 -31.64 70.25 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.516 -179.905 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 6.9 t70 -62.03 -41.47 98.13 Favored 'General case' 0 C--N 1.331 -0.231 0 CA-C-N 115.933 -0.576 . . . . 0.0 110.359 179.854 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.538 HD23 ' O ' ' A' ' 19' ' ' LEU . 2.7 tt -63.23 -35.79 81.5 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.3 179.872 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 8.1 mt -66.4 -35.66 80.89 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.747 -0.66 . . . . 0.0 110.361 179.902 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 20.7 mtm180 -62.31 -40.34 96.0 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 115.833 -0.621 . . . . 0.0 110.403 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 4.1 ttpt -61.81 -43.24 99.24 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.478 -179.952 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.85 68.56 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.459 179.933 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 57.2 ttt180 -62.46 -37.15 84.8 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.815 -0.63 . . . . 0.0 110.389 179.944 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.405 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 27.8 mt-10 -69.58 -45.08 69.48 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 115.797 -0.638 . . . . 0.0 110.548 -179.924 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 7.5 mt-30 -61.28 -32.41 72.24 Favored 'General case' 0 C--N 1.332 -0.169 0 CA-C-N 115.826 -0.625 . . . . 0.0 110.567 -179.946 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.405 ' HA ' HD23 ' A' ' 27' ' ' LEU . 19.6 mt -67.55 -55.44 13.45 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.462 -179.986 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 11.5 ptmt -61.7 -30.23 70.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.629 -179.897 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.405 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 21.9 m-70 -66.05 -33.43 75.78 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 116.095 -0.502 . . . . 0.0 110.45 -179.9 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 11.7 mmmt -72.35 -38.97 68.45 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.308 -179.966 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.885 HD21 HG22 ' B' ' 31' ' ' VAL . 98.8 mt -83.25 -19.77 35.77 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 115.89 -0.596 . . . . 0.0 111.205 179.911 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 17.0 tt0 -88.5 -68.01 0.79 Allowed 'General case' 0 CA--C 1.528 0.112 0 CA-C-O 120.865 0.364 . . . . 0.0 111.284 -179.522 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 16.8 tt0 -100.32 -68.01 0.83 Allowed 'General case' 0 C--O 1.232 0.151 0 CA-C-N 116.323 -0.399 . . . . 0.0 111.342 -179.285 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 9.5 mp -69.32 62.31 0.14 Allowed 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.244 -0.435 . . . . 0.0 110.757 -179.481 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.333 0 O-C-N 119.69 -1.881 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.047 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 038 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 73.6 m 60.5 87.33 0.09 Allowed 'General case' 0 C--N 1.331 -0.202 0 CA-C-O 121.138 0.494 . . . . 0.0 110.535 . . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -100.73 -128.47 6.37 Favored Glycine 0 CA--C 1.525 0.688 0 N-CA-C 110.782 -0.927 . . . . 0.0 110.782 179.976 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -74.14 103.57 1.51 Allowed Glycine 0 CA--C 1.524 0.596 0 N-CA-C 110.811 -0.916 . . . . 0.0 110.811 179.965 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 43.4 mtp -76.83 -61.59 1.92 Allowed 'General case' 0 C--N 1.33 -0.273 0 CA-C-O 121.051 0.453 . . . . 0.0 110.446 179.962 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 10.5 mmm180 -63.99 -33.28 75.38 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.899 -0.591 . . . . 0.0 110.367 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 44.5 mtt-85 -63.51 -33.83 76.45 Favored 'General case' 0 C--N 1.331 -0.228 0 CA-C-N 115.888 -0.596 . . . . 0.0 110.319 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 5.7 ttmm -74.54 -51.93 13.29 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 115.887 -0.597 . . . . 0.0 110.365 179.959 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . 0.611 HD21 HG23 ' A' ' 6' ' ' VAL . 18.5 m120 -62.27 -35.45 79.03 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.818 -0.628 . . . . 0.0 110.415 -179.996 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 11.9 m-20 -63.37 -40.08 96.27 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.884 -0.598 . . . . 0.0 110.399 -179.941 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 14.4 m -61.66 -33.37 73.85 Favored 'General case' 0 C--N 1.331 -0.2 0 CA-C-N 115.853 -0.612 . . . . 0.0 110.365 179.988 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.543 ' CB ' HD22 ' A' ' 13' ' ' LEU . 96.3 m-70 -79.87 -33.4 40.08 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.414 179.879 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 57.0 tp60 -68.61 -42.98 77.35 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.729 -0.669 . . . . 0.0 110.467 -179.933 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 60.0 mt-30 -68.33 -50.9 50.16 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.457 -179.974 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.1 t70 -59.55 -39.37 83.79 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.923 -0.581 . . . . 0.0 110.456 -179.981 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.539 HG22 ' N ' ' B' ' 18' ' ' ASP . 21.4 mt -64.01 -75.63 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.266 0 CA-C-N 115.641 -0.709 . . . . 0.0 109.942 179.777 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.539 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.6 m-20 -45.67 -29.77 1.35 Allowed 'General case' 0 CA--C 1.533 0.323 0 CA-C-N 115.223 -0.899 . . . . 0.0 111.933 -178.338 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -74.58 -38.09 62.75 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.303 179.884 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 23.0 mt -62.47 -44.68 95.82 Favored 'General case' 0 C--N 1.329 -0.284 0 CA-C-N 115.736 -0.666 . . . . 0.0 110.329 179.877 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 39.8 mtmt -64.09 -32.78 74.47 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.378 179.966 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -62.28 -40.4 96.14 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.396 179.955 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 3.8 mm-40 -76.83 -38.26 54.15 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-N 115.789 -0.641 . . . . 0.0 110.254 179.87 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 40.4 m-20 -67.76 -34.72 77.36 Favored 'General case' 0 C--N 1.33 -0.243 0 CA-C-N 115.839 -0.619 . . . . 0.0 110.296 -179.975 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.61 -43.23 56.52 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.786 -0.643 . . . . 0.0 110.344 -179.986 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 14.2 mt -60.93 -41.01 95.41 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.503 -179.972 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.819 ' O ' HG23 ' B' ' 31' ' ' VAL . 79.4 mt -65.47 -56.83 10.26 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.852 -0.613 . . . . 0.0 110.41 179.884 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.7 tt0 -58.85 -44.3 90.95 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.825 -0.625 . . . . 0.0 110.61 -179.973 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 28.6 tt0 -54.88 -30.39 57.94 Favored 'General case' 0 N--CA 1.465 0.296 0 CA-C-N 115.894 -0.594 . . . . 0.0 110.887 -179.863 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 83.7 mt-30 -90.35 -32.78 16.33 Favored 'General case' 0 C--N 1.33 -0.259 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.311 179.821 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.885 HG22 HD21 ' A' ' 31' ' ' LEU . 48.6 t -72.0 -31.9 42.04 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.215 0 CA-C-N 115.783 -0.644 . . . . 0.0 110.32 179.937 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.35 -26.8 66.88 Favored 'General case' 0 CA--C 1.531 0.239 0 CA-C-N 116.065 -0.516 . . . . 0.0 110.872 -179.756 . . . . . . . . 2 2 . 1 . 038 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -96.67 -51.73 4.19 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-O 121.143 0.497 . . . . 0.0 110.428 -179.873 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . . . . . . . . . 9.6 mt -81.78 92.28 6.63 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.835 -0.62 . . . . 0.0 110.413 -179.944 . . . . . . . . 1 1 . 1 . 038 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.306 0 O-C-N 119.902 -1.749 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.069 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 95.6 m -134.51 32.86 3.31 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 120.995 0.426 . . . . 0.0 110.43 . . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 109.98 38.39 1.7 Allowed Glycine 0 CA--C 1.525 0.671 0 N-CA-C 110.815 -0.914 . . . . 0.0 110.815 179.956 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 62.07 62.26 5.85 Favored Glycine 0 CA--C 1.524 0.644 0 N-CA-C 110.723 -0.951 . . . . 0.0 110.723 179.963 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . 0.476 HG13 ' HG2' ' B' ' 6' ' ' MET . 21.6 t -68.88 -32.94 56.68 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.251 0 CA-C-O 121.078 0.466 . . . . 0.0 110.331 179.898 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.84 -32.58 72.36 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.808 -0.633 . . . . 0.0 110.479 179.912 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -66.61 -52.26 47.18 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.915 -0.584 . . . . 0.0 110.347 -179.945 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -61.51 -32.77 72.82 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.805 -0.634 . . . . 0.0 110.383 179.979 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 7.6 mt-10 -81.06 -30.81 34.68 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.575 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 1.9 mm100 -59.55 -34.02 72.14 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.677 -179.889 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 12.2 pttp -88.36 -26.4 22.23 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.925 -0.579 . . . . 0.0 111.0 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.798 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.8 mt -80.8 -39.55 26.53 Favored 'General case' 0 N--CA 1.462 0.135 0 CA-C-O 121.096 0.474 . . . . 0.0 110.568 -179.9 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . . . . . . . . . 83.8 mt -74.56 -34.28 34.78 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.316 0 CA-C-N 115.812 -0.631 . . . . 0.0 110.22 -179.975 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 27.4 m -71.48 -43.81 65.89 Favored 'General case' 0 C--N 1.322 -0.617 0 CA-C-N 115.766 -0.652 . . . . 0.0 110.937 -179.086 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.523 ' HG3' HD11 ' B' ' 17' ' ' ILE . 15.5 pt-20 -67.95 -45.23 74.8 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.104 -0.498 . . . . 0.0 111.158 -179.487 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -65.3 -31.19 72.2 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-O 121.023 0.439 . . . . 0.0 110.573 -179.938 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 25.2 t70 -63.25 -38.33 90.73 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 115.932 -0.576 . . . . 0.0 110.191 179.79 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.418 ' HA ' HD13 ' A' ' 19' ' ' LEU . 2.7 mm? -64.47 -49.83 69.85 Favored 'General case' 0 C--N 1.33 -0.255 0 CA-C-N 115.795 -0.639 . . . . 0.0 110.106 179.871 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . . . . . . . . . 4.6 mt -62.25 -33.14 74.04 Favored 'General case' 0 C--N 1.329 -0.283 0 CA-C-N 115.788 -0.642 . . . . 0.0 110.313 179.935 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -62.27 -35.97 80.63 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.254 179.81 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 19.5 mtpp -68.0 -33.89 75.48 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.817 -0.629 . . . . 0.0 110.158 179.85 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.8 ttt180 -79.79 -34.75 39.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.388 179.849 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 7.7 ttt180 -62.27 -46.03 90.64 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.814 -0.63 . . . . 0.0 110.328 179.912 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 10.0 mt-10 -66.49 -37.57 85.36 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.344 179.998 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 21.2 tt0 -61.2 -49.45 77.13 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.903 -0.59 . . . . 0.0 110.566 -179.893 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 58.9 mt -61.94 -52.31 64.56 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.91 -0.586 . . . . 0.0 110.4 179.967 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 18.9 tttt -62.12 -33.36 74.32 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.753 -0.658 . . . . 0.0 110.394 179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 5.6 m-70 -61.61 -43.5 98.74 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.418 -179.954 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 81.5 mttt -62.75 -31.7 72.69 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 115.829 -0.623 . . . . 0.0 110.5 -179.815 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -79.92 -57.19 3.77 Favored 'General case' 0 C--N 1.331 -0.225 0 CA-C-N 116.043 -0.526 . . . . 0.0 110.697 -179.765 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -61.1 -18.57 58.63 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.855 -0.612 . . . . 0.0 111.294 -179.868 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 7.9 tt0 -97.07 38.31 1.25 Allowed 'General case' 0 CA--C 1.529 0.161 0 CA-C-O 121.143 0.497 . . . . 0.0 110.743 -179.757 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 16.4 mt 60.57 34.74 20.2 Favored 'General case' 0 C--N 1.332 -0.181 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.544 179.774 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.413 0 O-C-N 119.798 -1.814 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.101 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 039 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 20.8 m -117.81 120.92 39.38 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-O 121.134 0.492 . . . . 0.0 110.409 . . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . -129.84 111.23 1.14 Allowed Glycine 0 CA--C 1.525 0.66 0 N-CA-C 110.736 -0.946 . . . . 0.0 110.736 -179.962 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . 157.78 -37.19 0.54 Allowed Glycine 0 CA--C 1.524 0.655 0 N-CA-C 110.805 -0.918 . . . . 0.0 110.805 -179.977 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . 0.476 ' HG2' HG13 ' A' ' 6' ' ' VAL . 8.4 tmm? -63.45 -32.52 73.98 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-O 121.06 0.457 . . . . 0.0 110.508 -179.953 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 15.3 ttt180 -72.56 -58.17 3.58 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.596 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 7.8 ptp180 -60.72 -31.26 70.56 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-N 115.782 -0.644 . . . . 0.0 110.626 -179.878 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 2.6 mmmm -71.61 -49.55 39.24 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 116.005 -0.543 . . . . 0.0 110.421 -179.947 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 16.1 m-80 -63.81 -34.05 77.05 Favored 'General case' 0 C--N 1.331 -0.22 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.414 -179.974 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -65.66 -32.85 74.64 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.386 -179.933 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 20.9 m -70.4 -34.65 72.79 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 115.848 -0.615 . . . . 0.0 110.445 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.798 ' HB3' HD22 ' A' ' 13' ' ' LEU . 67.3 m-70 -67.53 -35.41 79.04 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 115.961 -0.563 . . . . 0.0 110.457 -179.957 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 7.1 tt0 -65.15 -47.47 76.94 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-N 115.795 -0.638 . . . . 0.0 110.443 -179.958 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mt-30 -64.26 -39.91 94.92 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.914 -0.584 . . . . 0.0 110.467 179.996 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 4.0 t0 -59.78 -39.21 84.14 Favored 'General case' 0 C--N 1.332 -0.179 0 CA-C-N 115.947 -0.569 . . . . 0.0 110.52 179.945 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.524 HG22 ' N ' ' B' ' 18' ' ' ASP . 7.9 mm -62.65 -75.88 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.328 -0.361 0 CA-C-N 115.656 -0.702 . . . . 0.0 109.902 179.72 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.524 ' N ' HG22 ' B' ' 17' ' ' ILE . 0.4 OUTLIER -46.1 -29.81 1.66 Allowed 'General case' 0 CA--C 1.535 0.366 0 CA-C-N 115.321 -0.854 . . . . 0.0 111.714 -178.289 . . . . . . . . 3 3 . 1 . 039 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 9.9 t0 -72.85 -38.91 66.9 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.195 179.752 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 31.1 mt -63.89 -36.51 84.18 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.769 -0.65 . . . . 0.0 110.229 179.803 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . . . . . . . . . 15.8 mtpt -71.19 -32.36 68.76 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.702 -0.681 . . . . 0.0 110.469 -179.972 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 9.4 mtt-85 -61.72 -54.67 39.47 Favored 'General case' 0 C--N 1.331 -0.219 0 CA-C-N 115.892 -0.595 . . . . 0.0 110.582 -179.942 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . . . . . . . . . 4.5 mm100 -65.17 -44.44 88.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.821 -0.627 . . . . 0.0 110.411 -179.959 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -63.52 -32.84 74.41 Favored 'General case' 0 C--N 1.331 -0.218 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.457 -179.914 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -74.86 -35.0 62.35 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.865 -0.607 . . . . 0.0 110.505 -179.964 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 10.7 mt -80.65 -37.99 29.95 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.837 -0.62 . . . . 0.0 110.508 -179.973 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.829 ' O ' HG23 ' B' ' 31' ' ' VAL . 8.0 mt -62.37 -54.77 35.58 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.896 -0.593 . . . . 0.0 110.444 179.986 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 4.3 tt0 -58.71 -43.66 90.14 Favored 'General case' 0 N--CA 1.464 0.235 0 CA-C-N 115.798 -0.637 . . . . 0.0 110.575 179.955 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 35.0 tt0 -55.89 -31.71 63.08 Favored 'General case' 0 N--CA 1.464 0.229 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.72 179.97 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . 0.408 ' O ' HD23 ' B' ' 34' ' ' LEU . 0.3 OUTLIER -88.88 -43.13 11.43 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.015 179.615 . . . . . . . . 3 3 . 1 . 039 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.829 HG23 ' O ' ' B' ' 27' ' ' LEU . 46.8 t -61.62 -32.03 52.48 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.661 -0.699 . . . . 0.0 110.263 179.722 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 24.4 ttt180 -73.23 -25.79 60.87 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.998 -179.873 . . . . . . . . 1 1 . 1 . 039 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . 0.783 ' O ' HD22 ' B' ' 34' ' ' LEU . . . -96.9 26.98 4.23 Favored 'General case' 0 C--O 1.233 0.185 0 CA-C-N 116.365 -0.379 . . . . 0.0 111.083 -179.708 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.783 HD22 ' O ' ' B' ' 33' ' ' ALA . 2.6 mm? -131.13 81.85 2.01 Favored 'General case' 0 C--N 1.331 -0.239 0 CA-C-O 120.882 0.372 . . . . 0.0 110.256 179.798 . . . . . . . . 2 2 . 1 . 039 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.326 0 O-C-N 119.886 -1.759 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear nobuild full ' A' A ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.062 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 84.1 m -93.69 -60.95 1.64 Allowed 'General case' 0 C--N 1.33 -0.249 0 CA-C-O 121.202 0.525 . . . . 0.0 110.471 . . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 4' ' ' GLY . . . . . . . . . . . . . . . 142.45 -97.49 0.2 Allowed Glycine 0 CA--C 1.524 0.616 0 N-CA-C 110.742 -0.943 . . . . 0.0 110.742 179.999 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . -128.6 33.04 3.21 Favored Glycine 0 CA--C 1.523 0.587 0 N-CA-C 110.794 -0.922 . . . . 0.0 110.794 179.996 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 6' ' ' VAL . . . . . . . . . . . . . 21.7 t -71.86 -34.35 51.05 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-O 121.025 0.44 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 11.0 tm0? -64.74 -42.47 95.16 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 115.832 -0.622 . . . . 0.0 110.427 179.997 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.0 -40.7 96.96 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.682 -0.69 . . . . 0.0 110.42 179.954 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 34.5 mt-10 -66.91 -44.27 81.19 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.738 -0.665 . . . . 0.0 110.492 -179.964 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.502 ' O ' HD12 ' A' ' 14' ' ' ILE . 16.4 mt-10 -68.49 -32.95 73.29 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.378 -179.959 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 11' ' ' GLN . . . . . . . . . . . . . 3.7 tp-100 -61.65 -32.78 72.96 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 115.841 -0.618 . . . . 0.0 110.471 -179.934 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 45.0 mtmt -90.31 -38.72 13.18 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 115.791 -0.64 . . . . 0.0 110.479 179.929 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.708 HD22 ' HB3' ' B' ' 13' ' ' HIS . 19.0 mt -62.19 -32.39 73.02 Favored 'General case' 0 C--N 1.33 -0.245 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.468 -179.881 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 14' ' ' ILE . . . . . 0.502 HD12 ' O ' ' A' ' 10' ' ' GLU . 24.9 mt -83.97 -52.09 13.25 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.288 0 CA-C-N 115.943 -0.572 . . . . 0.0 110.349 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 33.8 t -58.27 -39.67 79.83 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.998 -0.546 . . . . 0.0 110.824 -179.556 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 16' ' ' GLU . . . . . 0.766 ' OE2' HD12 ' A' ' 20' ' ' LEU . 1.4 tm-20 -70.99 -34.62 71.56 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.906 -0.588 . . . . 0.0 110.346 179.976 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.408 ' CA ' HD11 ' B' ' 17' ' ' ILE . 30.9 tt0 -69.94 -41.15 74.97 Favored 'General case' 0 C--N 1.33 -0.242 0 CA-C-N 115.858 -0.61 . . . . 0.0 110.456 179.906 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 4.6 t70 -62.14 -35.47 78.87 Favored 'General case' 0 C--N 1.33 -0.273 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.319 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -62.12 -54.71 37.33 Favored 'General case' 0 C--N 1.331 -0.227 0 CA-C-N 115.903 -0.589 . . . . 0.0 110.124 179.702 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 20' ' ' LEU . . . . . 0.766 HD12 ' OE2' ' A' ' 16' ' ' GLU . 5.3 mt -64.96 -27.14 68.64 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.723 -0.671 . . . . 0.0 110.446 179.592 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -56.46 -51.58 67.91 Favored 'General case' 0 N--CA 1.463 0.221 0 CA-C-N 116.069 -0.514 . . . . 0.0 110.762 -179.917 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 22' ' ' LYS . . . . . . . . . . . . . 55.3 mttt -69.89 -31.71 69.65 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.781 -0.645 . . . . 0.0 110.417 -179.929 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.43 -46.65 89.22 Favored 'General case' 0 C--N 1.331 -0.211 0 CA-C-N 115.914 -0.585 . . . . 0.0 110.477 179.995 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 12.7 ttt-85 -64.75 -31.67 73.0 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.761 -0.654 . . . . 0.0 110.413 -179.968 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.4 ' O ' ' CD2' ' A' ' 29' ' ' HIS . 4.1 tt0 -60.7 -41.3 94.94 Favored 'General case' 0 C--N 1.33 -0.251 0 CA-C-N 115.963 -0.562 . . . . 0.0 110.494 179.988 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 28.0 tt0 -66.55 -48.73 68.73 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 115.897 -0.592 . . . . 0.0 110.268 179.882 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 16.8 mt -64.23 -35.37 80.6 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.283 179.88 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 31.8 tttm -75.65 -31.61 59.89 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 115.713 -0.676 . . . . 0.0 110.478 179.885 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.4 ' CD2' ' O ' ' A' ' 25' ' ' GLU . 10.3 m-70 -61.36 -33.01 72.94 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.41 -179.929 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . . . . . . . . . 50.1 mttt -77.66 -54.41 6.41 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 115.88 -0.6 . . . . 0.0 110.376 179.984 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 2.1 tt -60.97 -46.89 88.91 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.849 -0.614 . . . . 0.0 110.458 179.955 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 32' ' ' GLU . . . . . . . . . . . . . 29.7 tt0 -59.87 -30.39 68.96 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.685 -0.689 . . . . 0.0 110.735 -179.951 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 33' ' ' GLN . . . . . . . . . . . . . 5.0 tp-100 -60.2 -32.66 71.3 Favored 'General case' 0 N--CA 1.464 0.226 0 CA-C-N 115.95 -0.568 . . . . 0.0 110.61 179.955 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.4 mt 61.42 -81.07 0.02 OUTLIER 'General case' 0 C--N 1.332 -0.154 0 CA-C-N 115.84 -0.618 . . . . 0.0 110.574 179.931 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' A' A ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.287 0 O-C-N 119.752 -1.842 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear nobuild full ' B' B ' 2' ' ' ACE . . . . . . . . . . . . . . . . . . . . 0 C--O 1.231 0.081 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 040 nuclear nobuild full ' B' B ' 3' ' ' CYS . . . . . . . . . . . . . 8.0 t 60.6 91.06 0.06 Allowed 'General case' 0 C--N 1.331 -0.196 0 CA-C-O 121.102 0.477 . . . . 0.0 110.508 . . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 4' ' ' GLY . . . . . . . . . . . . . . . 64.87 178.56 6.58 Favored Glycine 0 CA--C 1.523 0.591 0 N-CA-C 110.733 -0.947 . . . . 0.0 110.733 179.997 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 5' ' ' GLY . . . . . . . . . . . . . . . -104.64 32.31 7.66 Favored Glycine 0 CA--C 1.526 0.74 0 N-CA-C 110.749 -0.94 . . . . 0.0 110.749 179.941 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 6' ' ' MET . . . . . . . . . . . . . 6.7 mtt 60.42 -178.28 0.1 Allowed 'General case' 0 C--N 1.332 -0.194 0 CA-C-O 121.174 0.511 . . . . 0.0 110.565 179.87 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 7' ' ' ARG . . . . . . . . . . . . . 22.6 mtm180 -64.27 -28.63 69.85 Favored 'General case' 0 C--N 1.331 -0.23 0 CA-C-N 115.768 -0.651 . . . . 0.0 110.732 -179.961 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 8' ' ' ARG . . . . . . . . . . . . . 3.4 mmt85 -58.8 -53.64 56.04 Favored 'General case' 0 N--CA 1.462 0.174 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.782 -179.848 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 9' ' ' LYS . . . . . . . . . . . . . 20.7 tptp -62.29 -34.01 75.74 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.966 -0.561 . . . . 0.0 110.509 -179.996 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 10' ' ' ASN . . . . . . . . . . . . . 2.5 m-20 -73.28 -33.76 65.41 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.743 -0.662 . . . . 0.0 110.498 179.969 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 11' ' ' ASP . . . . . . . . . . . . . 34.5 t70 -65.35 -45.22 85.07 Favored 'General case' 0 C--N 1.33 -0.247 0 CA-C-N 115.774 -0.648 . . . . 0.0 110.399 -179.981 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 12' ' ' THR . . . . . . . . . . . . . 5.2 p -62.37 -33.12 74.12 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 115.934 -0.575 . . . . 0.0 110.441 179.976 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 13' ' ' HIS . . . . . 0.708 ' HB3' HD22 ' A' ' 13' ' ' LEU . 29.8 m-70 -62.82 -49.38 75.17 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-N 115.845 -0.616 . . . . 0.0 110.455 -179.955 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 14' ' ' GLN . . . . . . . . . . . . . 69.4 mt-30 -62.09 -45.38 93.77 Favored 'General case' 0 C--N 1.327 -0.37 0 CA-C-N 115.562 -0.745 . . . . 0.0 110.584 -179.886 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 15' ' ' GLN . . . . . . . . . . . . . 8.5 tt0 -65.84 -51.65 57.14 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.6 -179.859 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 16' ' ' ASP . . . . . . . . . . . . . 13.3 t0 -58.73 -42.75 89.51 Favored 'General case' 0 N--CA 1.463 0.201 0 CA-C-N 115.974 -0.557 . . . . 0.0 110.558 -179.916 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 17' ' ' ILE . . . . . 0.541 HD12 ' OE1' ' A' ' 16' ' ' GLU . 8.0 mm -62.06 -75.38 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.727 -0.669 . . . . 0.0 110.059 179.84 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . 0.534 ' N ' HG22 ' B' ' 17' ' ' ILE . 1.0 OUTLIER -45.33 -29.77 1.13 Allowed 'General case' 0 CA--C 1.533 0.324 0 CA-C-N 115.244 -0.889 . . . . 0.0 112.022 -178.251 . . . . . . . . 3 3 . 1 . 040 nuclear nobuild full ' B' B ' 19' ' ' ASP . . . . . . . . . . . . . 27.1 t70 -74.25 -38.4 63.5 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.262 179.892 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 20' ' ' LEU . . . . . . . . . . . . . 28.3 mt -63.98 -40.25 95.96 Favored 'General case' 0 C--N 1.331 -0.236 0 CA-C-N 115.874 -0.603 . . . . 0.0 110.424 179.96 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 21' ' ' LYS . . . . . 0.552 ' HE2' HD11 ' A' ' 20' ' ' LEU . 20.0 mmtt -64.67 -45.02 88.49 Favored 'General case' 0 C--N 1.33 -0.252 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.408 179.99 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 22' ' ' ARG . . . . . . . . . . . . . 7.6 ttm-85 -63.78 -32.06 73.44 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 115.779 -0.646 . . . . 0.0 110.545 179.97 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 23' ' ' GLN . . . . . 0.425 ' C ' HD12 ' B' ' 27' ' ' LEU . 12.5 mm-40 -81.06 -51.97 7.91 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 115.902 -0.59 . . . . 0.0 110.587 -179.862 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 24' ' ' ASN . . . . . . . . . . . . . 2.8 m-20 -62.44 -33.0 73.95 Favored 'General case' 0 C--N 1.331 -0.235 0 CA-C-N 115.891 -0.595 . . . . 0.0 110.643 -179.962 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -68.52 -47.57 66.61 Favored 'General case' 0 C--N 1.329 -0.305 0 CA-C-N 115.89 -0.596 . . . . 0.0 110.584 -179.861 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 26' ' ' LEU . . . . . . . . . . . . . 8.5 mt -74.44 -38.96 62.85 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.861 -0.609 . . . . 0.0 110.496 -179.878 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 27' ' ' LEU . . . . . 0.837 ' O ' HG23 ' B' ' 31' ' ' VAL . 21.0 mt -64.42 -49.79 70.13 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 115.864 -0.607 . . . . 0.0 110.454 -179.946 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -60.11 -40.52 89.99 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.539 -179.957 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 29' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -53.17 -51.7 61.19 Favored 'General case' 0 N--CA 1.466 0.339 0 CA-C-N 115.743 -0.662 . . . . 0.0 111.42 -179.664 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 30' ' ' GLN . . . . . . . . . . . . . 7.0 pt20 -69.74 -29.98 67.47 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.236 -0.438 . . . . 0.0 110.649 -179.693 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 31' ' ' VAL . . . . . 0.837 HG23 ' O ' ' B' ' 27' ' ' LEU . 52.0 t -72.21 -35.59 53.3 Favored 'Isoleucine or valine' 0 C--N 1.332 -0.191 0 CA-C-O 121.015 0.436 . . . . 0.0 110.077 179.786 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 8.4 mmm-85 -69.25 -41.81 76.45 Favored 'General case' 0 C--N 1.329 -0.291 0 CA-C-N 116.062 -0.517 . . . . 0.0 110.13 -179.955 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 33' ' ' ALA . . . . . . . . . . . . . . . -69.4 -48.64 60.46 Favored 'General case' 0 C--N 1.331 -0.237 0 CA-C-N 115.855 -0.612 . . . . 0.0 110.4 179.963 . . . . . . . . 1 1 . 1 . 040 nuclear nobuild full ' B' B ' 34' ' ' LEU . . . . . 0.448 ' N ' HD12 ' B' ' 34' ' ' LEU . 10.5 mp -91.97 -75.5 0.48 Allowed 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 115.836 -0.62 . . . . 0.0 110.416 -179.92 . . . . . . . . 2 2 . 1 . 040 nuclear nobuild full ' B' B ' 35' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.317 0 O-C-N 119.77 -1.831 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_