data_5lfy_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 5lfy _Structure_validation_residue.Date_analyzed 2017-08-18 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.453 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 50.7 m-20 . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.719 0.295 . . . . 0.0 111.119 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.458 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.6 177.48 4.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.987 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -51.59 -37.28 49.22 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.035 -0.529 . . . . 0.0 111.256 -179.79 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.455 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 38.3 p90 -69.87 -31.65 69.59 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-O 120.885 0.374 . . . . 0.0 110.871 179.871 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.409 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 7.7 ttt85 -79.99 -39.57 29.78 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.103 -179.836 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.458 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 82.5 m-70 -66.94 -43.75 82.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.031 0.443 . . . . 0.0 110.54 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 . . . . . 0 C--N 1.324 -0.52 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.955 -179.583 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.476 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 N--CA 1.458 -0.068 0 CA-C-O 120.872 0.368 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 -51.94 -37.25 52.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.015 -0.539 . . . . 0.0 111.8 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.459 ' CE2' ' HB1' ' B' ' 2' ' ' ALA . 26.9 p90 -69.92 -31.39 69.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.921 0.391 . . . . 0.0 110.689 -179.804 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.448 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 95.8 mtt-85 -77.56 -41.93 37.15 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.612 179.649 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 87.3 m-70 -67.49 -40.99 85.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.165 179.627 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 22.3 m-70 . . . . . 0 C--N 1.327 -0.394 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.754 -179.782 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.444 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 86.6 m-20 . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.847 0.356 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.47 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.71 179.92 4.09 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.075 -0.511 . . . . 0.0 111.102 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.08 -38.56 62.65 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.896 -0.593 . . . . 0.0 111.452 -179.676 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.465 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 42.4 p90 -70.02 -29.95 67.13 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.866 0.365 . . . . 0.0 110.938 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.403 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 19.6 ttm180 -81.32 -38.97 25.87 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.421 -179.777 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.5 m-70 -68.04 -42.3 80.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.128 0.489 . . . . 0.0 110.758 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.9 m-70 . . . . . 0 C--N 1.325 -0.476 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.976 -179.436 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.478 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 N--CA 1.457 -0.11 0 CA-C-O 120.924 0.392 . . . . 0.0 110.806 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.93 -37.79 53.95 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.011 -0.54 . . . . 0.0 111.467 -179.63 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.466 ' CZ ' ' HG3' ' B' ' 5' ' ' ARG . 36.1 p90 -70.01 -30.86 68.28 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.827 0.346 . . . . 0.0 110.781 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.466 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 92.9 mtt180 -79.15 -39.72 32.79 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.806 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.478 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.6 m-70 -68.67 -42.11 78.33 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.231 0.538 . . . . 0.0 110.164 179.339 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.8 m-70 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.925 -179.713 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.3 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.849 0.357 . . . . 0.0 111.231 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.465 ' HB1' ' CD2' ' A' ' 4' ' ' PHE . . . -115.57 177.2 4.75 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.966 179.882 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.2 -32.62 64.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.218 -179.887 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.465 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 0.0 OUTLIER -80.97 -7.85 59.63 Favored 'General case' 0 C--N 1.33 -0.261 0 C-N-CA 120.931 -0.307 . . . . 0.0 111.347 179.927 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.459 ' N ' ' HD2' ' A' ' 4' ' ' PHE . 13.2 tpt180 -100.82 -36.68 8.99 Favored 'General case' 0 N--CA 1.454 -0.272 0 CA-C-O 120.927 0.394 . . . . 0.0 110.406 179.553 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 82.4 m-70 -69.93 -43.34 71.84 Favored 'General case' 0 CA--C 1.521 -0.163 0 CA-C-O 121.312 0.577 . . . . 0.0 110.139 179.373 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 71.0 m-70 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 115.49 -0.777 . . . . 0.0 110.755 -179.935 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.448 ' HB1' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 CA--C 1.523 -0.085 0 CA-C-O 120.831 0.348 . . . . 0.0 110.82 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -54.76 -36.91 65.35 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.892 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.448 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 18.7 p90 -69.91 -31.43 69.21 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.515 179.688 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 14.4 tpt180 -83.3 -38.41 22.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.895 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' A' ' 6' ' ' HIS . 44.4 m-70 -63.19 -39.98 96.19 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.204 0.526 . . . . 0.0 110.208 179.667 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 . . . . . 0 C--N 1.326 -0.428 0 CA-C-N 115.367 -0.833 . . . . 0.0 110.811 -179.603 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 94.2 m-20 . . . . . 0 N--CA 1.486 1.356 0 CA-C-O 120.836 0.351 . . . . 0.0 111.152 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.448 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -122.46 176.24 6.01 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.919 179.798 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -51.59 -36.5 45.76 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.019 -179.819 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.439 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 21.0 p90 -69.98 -30.97 68.44 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.878 179.839 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -82.61 -38.64 23.3 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.267 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.9 m-70 -67.38 -40.58 85.7 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.04 0.447 . . . . 0.0 110.798 -179.839 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 59.7 m-70 . . . . . 0 C--N 1.325 -0.458 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.029 -179.494 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.476 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 C--O 1.232 0.139 0 CA-C-O 120.945 0.402 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -53.3 -34.77 58.7 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.994 -0.548 . . . . 0.0 111.576 -179.686 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.46 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 46.4 p90 -69.94 -33.64 72.41 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.768 0.318 . . . . 0.0 110.783 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 18.6 mtt85 -73.03 -44.01 61.37 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.152 0.501 . . . . 0.0 110.366 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 83.6 m-70 -66.45 -40.02 89.21 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.474 179.762 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.2 m-70 . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.862 -179.817 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.427 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 91.5 m-20 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.789 0.328 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.46 ' CB ' ' CE2' ' A' ' 4' ' ' PHE . . . -120.4 179.0 4.44 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.749 179.77 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.3 tp10 -52.05 -38.27 56.52 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.943 -179.866 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.46 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 52.9 p90 -70.09 -32.85 71.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.725 179.602 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpt85 -76.16 -41.29 50.24 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.643 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.438 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 85.6 m-70 -70.23 -46.8 63.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.214 0.531 . . . . 0.0 110.436 179.763 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 74.0 m-70 . . . . . 0 C--N 1.326 -0.443 0 CA-C-N 115.43 -0.805 . . . . 0.0 110.91 -179.47 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 N--CA 1.457 -0.099 0 CA-C-O 120.838 0.351 . . . . 0.0 110.782 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tp10 -51.46 -36.56 44.65 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.235 -179.832 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.439 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 25.9 p90 -69.97 -31.86 69.79 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.93 0.395 . . . . 0.0 110.723 179.838 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 13.4 tpt180 -79.31 -39.93 31.61 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.934 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 82.3 m-70 -68.75 -39.94 80.05 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.109 0.48 . . . . 0.0 110.673 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 30.3 m-70 . . . . . 0 C--N 1.327 -0.388 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.072 -179.438 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.715 0.293 . . . . 0.0 111.12 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.455 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.18 175.76 5.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.265 -0.425 . . . . 0.0 111.26 -179.829 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -53.3 -39.9 64.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.002 -0.545 . . . . 0.0 111.442 -179.764 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.427 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 36.8 p90 -68.58 -29.64 68.22 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 120.964 0.411 . . . . 0.0 110.701 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.44 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.9 OUTLIER -82.28 -38.78 23.9 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.183 -179.923 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 64.2 m-70 -65.3 -40.83 94.29 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.051 0.453 . . . . 0.0 110.461 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 . . . . . 0 C--N 1.326 -0.427 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.032 -179.584 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.483 ' HB2' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.166 0 CA-C-O 120.954 0.407 . . . . 0.0 111.245 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . 0.442 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 1.0 OUTLIER -49.52 -37.78 28.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.921 -0.582 . . . . 0.0 111.571 -179.711 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.483 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 50.6 p90 -70.08 -30.2 67.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.798 0.332 . . . . 0.0 110.628 -179.838 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.447 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 27.0 mmt180 -72.71 -45.1 60.52 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.284 0.564 . . . . 0.0 110.221 179.059 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 71.2 m-70 -71.39 -41.19 69.96 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.004 -179.789 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . 0.442 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 29.4 m-70 . . . . . 0 C--N 1.326 -0.419 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.906 -179.685 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 96.6 m-20 . . . . . 0 N--CA 1.487 1.375 0 CA-C-O 120.871 0.367 . . . . 0.0 111.243 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.44 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -120.51 177.34 5.09 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.998 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -52.76 -27.9 19.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.211 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.44 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 14.7 p90 -80.34 -28.35 38.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.473 -0.33 . . . . 0.0 111.071 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.0 tpt180 -82.72 -39.61 21.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.445 -0.343 . . . . 0.0 111.037 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 83.6 m-70 -66.48 -41.67 88.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.116 0.484 . . . . 0.0 110.516 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 . . . . . 0 C--N 1.326 -0.456 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.81 -179.781 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.46 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.989 0.423 . . . . 0.0 111.242 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -53.12 -37.06 61.43 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.773 -0.649 . . . . 0.0 111.216 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.47 ' CE1' ' HG2' ' B' ' 5' ' ' ARG . 52.5 p90 -70.14 -30.05 67.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.831 0.348 . . . . 0.0 110.856 179.892 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.47 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 21.8 mmt85 -75.48 -44.16 45.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.056 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 70.2 m-70 -67.07 -40.06 86.98 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.788 -179.695 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 . . . . . 0 C--N 1.327 -0.389 0 CA-C-N 115.839 -0.619 . . . . 0.0 111.297 -179.255 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 82.5 m-20 . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.681 0.276 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.439 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.32 178.77 4.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.986 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.412 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 3.3 tp10 -52.34 -39.51 60.77 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.056 -179.873 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.437 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 38.3 p90 -67.94 -34.08 75.9 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.436 179.554 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.43 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 2.9 ttt180 -75.3 -41.41 57.06 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.69 179.881 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.45 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 86.2 m-70 -70.3 -45.49 66.19 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.635 179.804 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.412 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 70.0 m-70 . . . . . 0 C--N 1.325 -0.497 0 CA-C-N 115.603 -0.726 . . . . 0.0 111.161 -179.199 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.459 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.114 0 CA-C-O 120.701 0.286 . . . . 0.0 110.702 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -49.29 -35.65 18.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.016 -179.761 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.459 ' CE2' ' CB ' ' B' ' 2' ' ' ALA . 19.6 p90 -71.19 -31.96 68.27 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.764 179.72 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.421 ' N ' ' CD1' ' B' ' 4' ' ' PHE . 0.1 OUTLIER -75.42 -42.38 53.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.525 179.827 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 78.2 m-70 -70.03 -41.42 74.3 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.608 179.686 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.1 m-70 . . . . . 0 C--N 1.326 -0.426 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.798 -179.769 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.42 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 73.1 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.796 0.331 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.481 ' HB1' ' CE2' ' A' ' 4' ' ' PHE . . . -119.68 -178.03 3.53 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.079 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -54.47 -30.35 52.81 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.168 -179.767 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.481 ' CE2' ' HB1' ' A' ' 2' ' ' ALA . 25.0 p90 -78.45 -27.39 46.41 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 120.799 0.333 . . . . 0.0 110.923 179.888 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -82.51 -40.0 21.65 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.274 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.428 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 87.8 m-70 -68.49 -40.02 81.09 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.666 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.5 m-70 . . . . . 0 C--N 1.324 -0.53 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.85 -179.653 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.469 ' HB1' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.96 0.409 . . . . 0.0 111.272 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -52.41 -36.95 55.4 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.804 -0.634 . . . . 0.0 111.258 -179.818 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.469 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 50.1 p90 -69.98 -30.1 67.36 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 120.79 0.329 . . . . 0.0 110.56 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.452 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 39.2 mmt180 -73.26 -44.44 59.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.307 0.575 . . . . 0.0 110.058 179.103 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 55.3 m-70 -71.03 -40.54 71.66 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.289 -0.869 . . . . 0.0 110.936 -179.88 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 115.853 -0.612 . . . . 0.0 111.053 -179.595 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.438 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.0 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.856 0.36 . . . . 0.0 111.155 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.449 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -122.8 179.95 4.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.859 179.819 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.6 tp10 -53.8 -36.49 62.5 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.255 -179.759 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.449 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 21.5 p90 -70.02 -30.37 67.66 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 120.862 0.363 . . . . 0.0 111.082 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -83.96 -38.13 21.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.326 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 85.7 m-70 -68.83 -45.32 71.45 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.065 0.46 . . . . 0.0 110.683 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.416 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 56.9 m-70 . . . . . 0 C--N 1.325 -0.478 0 CA-C-N 115.647 -0.706 . . . . 0.0 111.06 -179.481 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.482 ' HB3' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.967 0.413 . . . . 0.0 111.318 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -51.72 -38.56 55.79 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.525 -179.611 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.482 ' CD2' ' HB3' ' B' ' 2' ' ' ALA . 45.6 p90 -70.03 -29.41 66.44 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.839 0.352 . . . . 0.0 110.638 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.458 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 50.9 mmm-85 -76.08 -43.81 41.79 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.109 0.48 . . . . 0.0 110.294 179.11 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 60.9 m-70 -68.63 -39.98 80.52 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.444 -0.798 . . . . 0.0 110.678 -179.765 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 . . . . . 0 C--N 1.326 -0.422 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.948 -179.652 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.438 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 65.7 m-20 . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.797 0.332 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.44 ' HB1' ' CD2' ' A' ' 4' ' ' PHE . . . -119.97 178.0 4.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.96 179.834 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.95 -27.57 13.67 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.065 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.44 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 39.9 p90 -82.71 -25.92 32.51 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.53 -0.305 . . . . 0.0 110.84 179.677 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.34 -40.39 21.46 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.381 -0.372 . . . . 0.0 111.143 -179.867 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.438 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 84.2 m-70 -67.92 -40.32 83.39 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.622 -179.915 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.9 m-70 . . . . . 0 C--N 1.326 -0.415 0 CA-C-N 115.726 -0.67 . . . . 0.0 110.704 -179.751 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.448 ' HB2' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.094 0 CA-C-O 120.991 0.424 . . . . 0.0 111.26 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -54.45 -37.73 65.53 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.772 -0.649 . . . . 0.0 111.096 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.456 ' CE1' ' HG2' ' B' ' 5' ' ' ARG . 54.4 p90 -70.0 -30.05 67.27 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.933 0.397 . . . . 0.0 110.377 179.765 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.456 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 11.0 mmt180 -74.68 -43.9 52.92 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.196 0.522 . . . . 0.0 110.239 179.174 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -67.18 -39.95 86.49 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.502 -0.772 . . . . 0.0 110.664 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 41.9 m-70 . . . . . 0 C--N 1.327 -0.391 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.943 -179.64 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.424 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.345 0 CA-C-O 120.749 0.309 . . . . 0.0 111.179 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.439 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -117.76 176.86 4.99 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.744 179.785 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.23 -37.23 54.51 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.966 -179.811 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.431 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 24.5 p90 -70.0 -32.81 71.17 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.715 179.809 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.431 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 18.3 tpt180 -77.0 -40.02 48.19 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.082 -0.508 . . . . 0.0 111.109 -179.803 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.439 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 85.4 m-70 -69.0 -44.12 73.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.779 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.9 m-70 . . . . . 0 C--N 1.327 -0.412 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.976 -179.525 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.467 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 N--CA 1.457 -0.116 0 CA-C-O 120.744 0.307 . . . . 0.0 110.812 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.9 -38.02 54.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.421 -179.602 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.452 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 39.6 p90 -70.03 -30.92 68.33 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 120.89 0.376 . . . . 0.0 110.605 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 96.8 mtt180 -75.39 -42.13 54.58 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.433 179.503 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.2 m-70 -68.19 -40.9 82.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.238 179.645 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.6 m-70 . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 115.499 -0.773 . . . . 0.0 111.029 -179.556 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.404 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.775 0.321 . . . . 0.0 111.13 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.456 ' CB ' ' CE2' ' A' ' 4' ' ' PHE . . . -123.44 173.78 7.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.79 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -48.13 -38.07 17.0 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.145 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.456 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 42.8 p90 -69.99 -32.34 70.49 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.624 179.796 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -78.85 -39.95 33.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.415 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 79.4 m-70 -68.0 -44.16 77.23 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.709 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 68.6 m-70 . . . . . 0 C--N 1.325 -0.483 0 CA-C-N 115.622 -0.717 . . . . 0.0 111.081 -179.503 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 C--O 1.231 0.108 0 CA-C-O 120.99 0.424 . . . . 0.0 111.496 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -53.69 -38.27 64.04 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 0.0 111.414 -179.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.435 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 38.9 p90 -69.94 -29.33 66.45 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 120.777 0.322 . . . . 0.0 110.582 179.862 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.431 ' HD3' ' CE1' ' B' ' 4' ' ' PHE . 15.5 mmm-85 -77.58 -42.41 35.31 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.377 179.224 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 64.3 m-70 -65.94 -40.71 91.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.518 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.926 -179.711 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.413 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.4 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.898 0.38 . . . . 0.0 111.222 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.494 ' HB1' ' CD2' ' A' ' 4' ' ' PHE . . . -119.41 176.66 5.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.898 179.786 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -51.9 -38.32 55.8 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.635 -179.488 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.494 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 29.9 p90 -69.8 -33.09 71.89 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.0 0.429 . . . . 0.0 110.705 -179.813 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -76.53 -40.0 51.26 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.989 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 78.5 m-70 -67.01 -43.07 83.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 121.106 0.479 . . . . 0.0 110.568 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 . . . . . 0 C--N 1.325 -0.468 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.813 -179.678 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.494 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.028 0.442 . . . . 0.0 111.363 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . 0.446 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 0.8 OUTLIER -52.22 -32.08 34.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.701 -0.681 . . . . 0.0 111.362 179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.494 ' CE2' ' CB ' ' B' ' 2' ' ' ALA . 40.7 p90 -76.16 -26.18 56.01 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.014 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.462 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 25.3 mmm180 -78.55 -42.96 27.86 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.093 0.473 . . . . 0.0 110.713 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.1 m-70 -70.55 -44.71 66.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.858 -179.702 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . 0.446 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 35.3 m-70 . . . . . 0 C--N 1.325 -0.459 0 CA-C-N 115.732 -0.667 . . . . 0.0 111.532 -179.691 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.436 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 39.1 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.809 0.337 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.454 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -118.22 -179.73 3.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.084 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.43 -29.68 36.54 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.166 -179.804 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.454 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 44.4 p90 -81.11 -25.25 37.11 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.558 -0.292 . . . . 0.0 110.779 179.711 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.408 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -82.1 -40.52 21.82 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.07 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.436 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 88.1 m-70 -69.52 -41.45 76.01 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.737 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 . . . . . 0 C--N 1.325 -0.494 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.976 -179.604 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.467 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.941 0.401 . . . . 0.0 111.237 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -52.29 -37.6 56.05 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.901 -0.591 . . . . 0.0 111.434 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.442 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 40.5 p90 -70.04 -30.44 67.72 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 120.867 0.365 . . . . 0.0 110.477 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 18.6 mmt85 -74.51 -44.13 52.72 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 121.231 0.539 . . . . 0.0 110.29 179.112 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.0 m-70 -68.72 -40.14 80.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.69 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.9 m-70 . . . . . 0 C--N 1.326 -0.416 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.92 -179.72 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.435 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.862 0.363 . . . . 0.0 111.158 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.433 ' HB2' ' CD2' ' A' ' 4' ' ' PHE . . . -116.77 178.02 4.49 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.924 179.855 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -54.23 -29.2 45.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.99 -179.926 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.433 ' CD2' ' HB2' ' A' ' 2' ' ' ALA . 19.0 p90 -78.84 -26.24 44.12 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.456 -0.338 . . . . 0.0 111.068 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.8 tpt180 -83.64 -39.27 20.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.124 -179.724 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.1 m-70 -69.12 -40.99 77.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.027 0.441 . . . . 0.0 110.928 -179.736 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.2 m-70 . . . . . 0 C--N 1.325 -0.489 0 CA-C-N 115.774 -0.648 . . . . 0.0 111.051 -179.339 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.487 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.097 0 CA-C-O 120.958 0.408 . . . . 0.0 111.237 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -52.14 -33.4 39.97 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.833 -0.621 . . . . 0.0 111.163 -179.902 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.487 ' CE2' ' CB ' ' B' ' 2' ' ' ALA . 52.0 p90 -74.54 -28.14 60.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.759 0.314 . . . . 0.0 110.867 179.696 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.444 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 19.9 mmt85 -76.1 -44.02 40.64 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-O 121.221 0.534 . . . . 0.0 110.382 179.073 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 69.6 m-70 -68.84 -40.06 79.6 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.388 -0.824 . . . . 0.0 110.682 -179.74 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 47.8 m-70 . . . . . 0 C--N 1.327 -0.382 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.891 -179.723 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.923 0.392 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.451 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.61 176.44 5.37 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.808 179.759 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -49.59 -38.05 30.02 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.035 -0.53 . . . . 0.0 111.193 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.451 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 41.4 p90 -69.92 -33.28 71.97 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.3 -0.409 . . . . 0.0 111.063 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -76.9 -40.0 48.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.939 -179.752 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 77.4 m-70 -68.07 -46.19 71.74 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.564 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 73.1 m-70 . . . . . 0 C--N 1.327 -0.398 0 CA-C-N 115.559 -0.746 . . . . 0.0 111.102 -179.434 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.489 ' HB2' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.987 0.422 . . . . 0.0 111.415 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -52.61 -35.14 53.88 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.544 -179.687 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.489 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 52.7 p90 -69.8 -33.76 72.79 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.851 0.358 . . . . 0.0 110.655 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.433 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 1.2 mtt-85 -74.53 -43.03 57.72 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.409 179.288 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.8 m-70 -65.51 -40.11 92.63 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.162 179.59 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 . . . . . 0 C--N 1.326 -0.416 0 CA-C-N 115.527 -0.761 . . . . 0.0 110.835 -179.828 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.435 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 89.0 m-20 . . . . . 0 N--CA 1.487 1.382 0 CA-C-O 120.82 0.343 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.442 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -117.4 177.42 4.75 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.054 179.85 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -53.05 -35.79 59.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.142 -179.754 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 5' ' ' ARG . 19.5 p90 -69.91 -33.42 72.16 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 120.93 0.395 . . . . 0.0 110.686 179.741 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . 0.457 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 15.5 ttm180 -77.3 -40.0 45.95 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.997 179.851 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.442 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 81.8 m-70 -68.81 -44.35 73.7 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.723 179.813 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 . . . . . 0 C--N 1.326 -0.421 0 CA-C-N 115.604 -0.725 . . . . 0.0 111.208 -179.414 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.468 ' HB3' ' CD2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.113 0 CA-C-O 120.882 0.372 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.68 -37.93 52.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.257 -179.649 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.469 ' CE1' ' CG ' ' B' ' 5' ' ' ARG . 49.6 p90 -70.03 -30.77 68.14 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.461 -0.336 . . . . 0.0 110.646 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.469 ' CG ' ' CE1' ' B' ' 4' ' ' PHE . 37.3 mtp180 -77.34 -40.87 42.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.712 179.751 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.453 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.5 m-70 -69.74 -39.99 76.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.185 0.517 . . . . 0.0 110.279 179.52 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.5 m-70 . . . . . 0 C--N 1.328 -0.344 0 CA-C-N 115.477 -0.783 . . . . 0.0 110.938 -179.516 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . 0.424 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.7 m-20 . . . . . 0 N--CA 1.487 1.396 0 CA-C-O 120.786 0.327 . . . . 0.0 111.205 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -114.32 176.77 4.9 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.746 179.74 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.77 -38.88 61.69 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.23 -179.772 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.445 ' CE2' ' HB2' ' A' ' 2' ' ' ALA . 34.5 p90 -69.95 -31.66 69.5 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-O 120.959 0.409 . . . . 0.0 110.618 179.898 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 tpt180 -74.89 -40.44 60.91 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.771 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 84.1 m-70 -69.49 -44.73 70.51 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.7 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 69.0 m-70 . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.612 -0.722 . . . . 0.0 111.106 -179.532 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.47 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.856 0.36 . . . . 0.0 111.281 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . 0.411 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 6.0 tp10 -51.65 -36.35 45.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.013 -0.54 . . . . 0.0 111.298 -179.728 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.455 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 43.3 p90 -70.07 -29.85 66.95 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.911 0.386 . . . . 0.0 110.339 179.844 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.42 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 22.9 mmm180 -74.03 -44.65 53.68 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.278 0.561 . . . . 0.0 110.152 179.092 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -70.3 -40.03 74.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.78 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . 0.411 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 27.6 m-70 . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 115.723 -0.671 . . . . 0.0 111.208 -179.414 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.898 0.38 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' ALA . . . . . 0.423 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -118.82 -178.99 3.68 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.989 179.89 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -54.35 -36.94 64.36 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.799 -179.794 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.423 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 28.2 p90 -69.68 -31.33 69.32 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.603 179.663 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.6 ttm180 -83.41 -38.22 22.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.86 179.851 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . 0.422 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 15.7 m-70 -62.36 -40.02 95.06 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.122 0.487 . . . . 0.0 110.181 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.815 -179.86 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' B' B ' 2' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.911 0.386 . . . . 0.0 111.277 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.79 -35.47 61.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.54 -179.712 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 4' ' ' PHE . . . . . 0.452 ' CD2' ' HB3' ' B' ' 2' ' ' ALA . 43.2 p90 -70.13 -30.61 67.84 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.713 0.292 . . . . 0.0 110.718 -179.638 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 5' ' ' ARG . . . . . 0.445 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 7.5 mtt180 -77.88 -41.92 35.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.956 0.408 . . . . 0.0 110.608 179.435 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 81.8 m-70 -65.5 -39.93 92.46 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.365 179.729 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 42.3 m-70 . . . . . 0 C--N 1.327 -0.377 0 CA-C-N 115.494 -0.775 . . . . 0.0 111.07 -179.512 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.453 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 50.7 m-20 . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.719 0.295 . . . . 0.0 111.119 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.458 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.6 177.48 4.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.987 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -51.59 -37.28 49.22 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.035 -0.529 . . . . 0.0 111.256 -179.79 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.455 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 38.3 p90 -69.87 -31.65 69.59 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-O 120.885 0.374 . . . . 0.0 110.871 179.871 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.409 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 7.7 ttt85 -79.99 -39.57 29.78 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.103 -179.836 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.458 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 82.5 m-70 -66.94 -43.75 82.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.031 0.443 . . . . 0.0 110.54 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 -94.77 166.8 11.81 Favored 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.955 -179.583 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.2 t -140.08 160.01 40.9 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.992 -179.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 99.26 176.04 31.6 Favored Glycine 0 N--CA 1.452 -0.29 0 C-N-CA 120.808 -0.71 . . . . 0.0 112.457 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 83.8 m-85 -58.24 -83.7 0.01 OUTLIER 'General case' 0 C--O 1.25 1.089 0 CA-C-O 118.279 -0.867 . . . . 0.0 110.932 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.189 0 O-C-N 123.492 0.495 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.485 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 1.6 m-20 . . . . . 0 N--CA 1.487 1.384 0 CA-C-O 120.743 0.306 . . . . 0.0 111.065 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.476 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -118.17 175.52 5.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.279 -0.419 . . . . 0.0 111.037 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 -51.94 -37.25 52.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.015 -0.539 . . . . 0.0 111.8 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.459 ' CE2' ' HB1' ' B' ' 2' ' ' ALA . 26.9 p90 -69.92 -31.39 69.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.921 0.391 . . . . 0.0 110.689 -179.804 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.485 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 95.8 mtt-85 -77.56 -41.93 37.15 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.612 179.649 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 87.3 m-70 -67.49 -40.99 85.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.165 179.627 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 22.3 m-70 -91.39 126.49 36.49 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.754 -179.782 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 62.7 m -124.33 144.34 50.06 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.078 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -173.63 127.61 1.37 Allowed Glycine 0 N--CA 1.452 -0.287 0 C-N-CA 120.755 -0.736 . . . . 0.0 112.436 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.3 p90 -111.74 -4.72 14.58 Favored 'General case' 0 C--O 1.25 1.086 0 CA-C-O 118.215 -0.898 . . . . 0.0 110.903 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.175 0 O-C-N 123.574 0.546 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.444 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 86.6 m-20 . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.847 0.356 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.47 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.71 179.92 4.09 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.075 -0.511 . . . . 0.0 111.102 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.08 -38.56 62.65 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.896 -0.593 . . . . 0.0 111.452 -179.676 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.465 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 42.4 p90 -70.02 -29.95 67.13 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.866 0.365 . . . . 0.0 110.938 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.403 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 19.6 ttm180 -81.32 -38.97 25.87 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.421 -179.777 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.5 m-70 -68.04 -42.3 80.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.128 0.489 . . . . 0.0 110.758 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.9 m-70 -94.14 168.79 10.71 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.976 -179.436 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.0 m -97.25 144.67 26.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.924 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 153.14 130.07 1.47 Allowed Glycine 0 N--CA 1.449 -0.446 0 C-N-CA 120.733 -0.746 . . . . 0.0 112.483 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 20.1 m-85 -76.14 18.12 0.3 Allowed 'General case' 0 C--O 1.248 0.994 0 CA-C-O 118.177 -0.916 . . . . 0.0 110.897 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.552 0.532 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.442 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.4 OUTLIER . . . . . 0 N--CA 1.487 1.407 0 CA-C-O 121.004 0.43 . . . . 0.0 111.071 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.478 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -118.08 172.96 7.06 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.806 179.806 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.93 -37.79 53.95 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.011 -0.54 . . . . 0.0 111.467 -179.63 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.466 ' CZ ' ' HG3' ' B' ' 5' ' ' ARG . 36.1 p90 -70.01 -30.86 68.28 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.827 0.346 . . . . 0.0 110.781 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.466 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 92.9 mtt180 -79.15 -39.72 32.79 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.806 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.478 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.6 m-70 -68.67 -42.11 78.33 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.231 0.538 . . . . 0.0 110.164 179.339 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.8 m-70 -92.59 170.8 9.46 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.925 -179.713 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 56.3 m -100.63 134.98 42.79 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.984 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 171.64 173.47 38.55 Favored Glycine 0 N--CA 1.451 -0.301 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.515 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 35.4 p90 -135.73 -48.73 0.69 Allowed 'General case' 0 C--O 1.249 1.076 0 CA-C-O 118.174 -0.917 . . . . 0.0 110.933 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.192 0 CA-C-N 118.37 0.532 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.3 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.849 0.357 . . . . 0.0 111.231 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.465 ' HB1' ' CD2' ' A' ' 4' ' ' PHE . . . -115.57 177.2 4.75 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.966 179.882 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.2 -32.62 64.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.218 -179.887 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.465 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 0.0 OUTLIER -80.97 -7.85 59.63 Favored 'General case' 0 C--N 1.33 -0.261 0 C-N-CA 120.931 -0.307 . . . . 0.0 111.347 179.927 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.459 ' N ' ' HD2' ' A' ' 4' ' ' PHE . 13.2 tpt180 -100.82 -36.68 8.99 Favored 'General case' 0 N--CA 1.454 -0.272 0 CA-C-O 120.927 0.394 . . . . 0.0 110.406 179.553 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 82.4 m-70 -69.93 -43.34 71.84 Favored 'General case' 0 CA--C 1.521 -0.163 0 CA-C-O 121.312 0.577 . . . . 0.0 110.139 179.373 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 71.0 m-70 -88.08 171.65 10.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.49 -0.777 . . . . 0.0 110.755 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.2 t -119.84 133.02 55.73 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.829 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -115.49 -121.44 3.42 Favored Glycine 0 N--CA 1.45 -0.396 0 C-N-CA 120.884 -0.674 . . . . 0.0 112.654 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 68.0 m-85 -82.81 -75.46 0.31 Allowed 'General case' 0 C--O 1.249 1.073 0 CA-C-O 118.197 -0.906 . . . . 0.0 110.903 -179.838 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.203 0 O-C-N 123.61 0.569 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . . . . . . . . . 97.3 m-20 . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 120.731 0.3 . . . . 0.0 111.128 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.448 ' HB1' ' CD2' ' B' ' 4' ' ' PHE . . . -118.94 -177.84 3.42 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.82 179.816 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -54.76 -36.91 65.35 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.892 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.448 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 18.7 p90 -69.91 -31.43 69.21 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.515 179.688 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 14.4 tpt180 -83.3 -38.41 22.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.895 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' A' ' 6' ' ' HIS . 44.4 m-70 -63.19 -39.98 96.19 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.204 0.526 . . . . 0.0 110.208 179.667 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -95.05 137.98 33.37 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 115.367 -0.833 . . . . 0.0 110.811 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 46.0 t -115.52 138.71 50.76 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.959 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 107.6 160.12 20.97 Favored Glycine 0 N--CA 1.451 -0.307 0 C-N-CA 120.718 -0.754 . . . . 0.0 112.499 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 55.6 p90 -102.16 -11.93 18.44 Favored 'General case' 0 C--O 1.25 1.103 0 CA-C-O 118.143 -0.932 . . . . 0.0 110.949 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.229 0 O-C-N 123.587 0.554 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 94.2 m-20 . . . . . 0 N--CA 1.486 1.356 0 CA-C-O 120.836 0.351 . . . . 0.0 111.152 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.448 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -122.46 176.24 6.01 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.919 179.798 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -51.59 -36.5 45.76 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.019 -179.819 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.439 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 21.0 p90 -69.98 -30.97 68.44 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.878 179.839 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -82.61 -38.64 23.3 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.267 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.448 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.9 m-70 -67.38 -40.58 85.7 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.04 0.447 . . . . 0.0 110.798 -179.839 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 59.7 m-70 -98.9 123.06 42.92 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.029 -179.494 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.8 m -121.7 148.79 44.15 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.84 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 89.0 177.31 46.35 Favored Glycine 0 N--CA 1.451 -0.316 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.448 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 92.9 m-85 -84.13 94.43 8.36 Favored 'General case' 0 C--O 1.249 1.039 0 CA-C-O 118.146 -0.931 . . . . 0.0 110.91 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.564 0.54 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.526 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 8.2 m-20 . . . . . 0 N--CA 1.487 1.425 0 CA-C-O 120.855 0.359 . . . . 0.0 111.153 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.476 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -111.54 175.2 5.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.266 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -53.3 -34.77 58.7 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.994 -0.548 . . . . 0.0 111.576 -179.686 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.46 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 46.4 p90 -69.94 -33.64 72.41 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.768 0.318 . . . . 0.0 110.783 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.526 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 18.6 mtt85 -73.03 -44.01 61.37 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.152 0.501 . . . . 0.0 110.366 179.257 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 83.6 m-70 -66.45 -40.02 89.21 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.474 179.762 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.2 m-70 -100.27 79.81 2.19 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.862 -179.817 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.4 t -132.96 134.9 45.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.024 -179.886 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 67.29 139.57 0.05 OUTLIER Glycine 0 N--CA 1.451 -0.358 0 C-N-CA 120.704 -0.76 . . . . 0.0 112.571 179.843 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 33.6 p90 -109.31 -10.95 14.92 Favored 'General case' 0 C--O 1.25 1.082 0 CA-C-O 118.21 -0.9 . . . . 0.0 110.915 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.191 0 O-C-N 123.587 0.555 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.427 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 91.5 m-20 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.789 0.328 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.46 ' CB ' ' CE2' ' A' ' 4' ' ' PHE . . . -120.4 179.0 4.44 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.749 179.77 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.3 tp10 -52.05 -38.27 56.52 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.943 -179.866 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.46 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 52.9 p90 -70.09 -32.85 71.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.725 179.602 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpt85 -76.16 -41.29 50.24 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.643 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.438 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 85.6 m-70 -70.23 -46.8 63.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.214 0.531 . . . . 0.0 110.436 179.763 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 74.0 m-70 -89.11 141.58 28.38 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.43 -0.805 . . . . 0.0 110.91 -179.47 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 m -96.26 126.53 41.53 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.905 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 123.35 -111.84 1.77 Allowed Glycine 0 N--CA 1.452 -0.291 0 C-N-CA 120.77 -0.729 . . . . 0.0 112.456 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -108.64 16.19 23.11 Favored 'General case' 0 C--O 1.248 1.015 0 CA-C-O 118.221 -0.895 . . . . 0.0 110.84 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.191 0 O-C-N 123.539 0.525 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . . . . . . . . . 94.4 m-20 . . . . . 0 N--CA 1.486 1.361 0 CA-C-O 120.852 0.358 . . . . 0.0 111.165 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.452 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -119.98 176.39 5.45 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.782 179.735 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tp10 -51.46 -36.56 44.65 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.235 -179.832 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.439 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 25.9 p90 -69.97 -31.86 69.79 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.93 0.395 . . . . 0.0 110.723 179.838 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 13.4 tpt180 -79.31 -39.93 31.61 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.934 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 82.3 m-70 -68.75 -39.94 80.05 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.109 0.48 . . . . 0.0 110.673 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 30.3 m-70 -94.23 139.61 30.82 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.072 -179.438 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 5.1 t -129.21 120.5 25.87 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.716 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . 0.494 ' C ' ' HN1' ' B' ' 11' ' ' NH2 . . . 151.95 -174.56 30.96 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.709 -0.758 . . . . 0.0 112.556 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -65.81 9.63 0.13 Allowed 'General case' 0 C--O 1.249 1.067 0 CA-C-O 118.15 -0.929 . . . . 0.0 110.903 179.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . 0.494 ' HN1' ' C ' ' B' ' 9' ' ' GLY . . . . . . . . 0 C--N 1.331 -0.226 0 O-C-N 123.579 0.55 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.715 0.293 . . . . 0.0 111.12 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.455 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.18 175.76 5.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.265 -0.425 . . . . 0.0 111.26 -179.829 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -53.3 -39.9 64.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.002 -0.545 . . . . 0.0 111.442 -179.764 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.427 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 36.8 p90 -68.58 -29.64 68.22 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 120.964 0.411 . . . . 0.0 110.701 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.44 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.9 OUTLIER -82.28 -38.78 23.9 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.183 -179.923 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.455 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 64.2 m-70 -65.3 -40.83 94.29 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.051 0.453 . . . . 0.0 110.461 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -98.64 147.1 25.16 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.032 -179.584 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -148.82 80.07 1.43 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.782 179.83 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -145.95 98.92 0.2 Allowed Glycine 0 N--CA 1.45 -0.431 0 C-N-CA 120.793 -0.718 . . . . 0.0 112.492 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -83.3 175.19 10.08 Favored 'General case' 0 C--O 1.249 1.039 0 CA-C-O 118.204 -0.903 . . . . 0.0 110.961 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.202 0 O-C-N 123.613 0.571 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.504 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 90.5 m-20 . . . . . 0 N--CA 1.486 1.371 0 CA-C-O 120.865 0.364 . . . . 0.0 111.338 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.483 ' HB2' ' CD2' ' B' ' 4' ' ' PHE . . . -113.7 178.17 4.38 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.245 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.442 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 1.0 OUTLIER -49.52 -37.78 28.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.921 -0.582 . . . . 0.0 111.571 -179.711 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.483 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 50.6 p90 -70.08 -30.2 67.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.798 0.332 . . . . 0.0 110.628 -179.838 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.504 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 27.0 mmt180 -72.71 -45.1 60.52 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.284 0.564 . . . . 0.0 110.221 179.059 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 71.2 m-70 -71.39 -41.19 69.96 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.004 -179.789 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . 0.442 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 29.4 m-70 -94.84 169.06 10.41 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.906 -179.685 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.1 t -104.74 131.02 52.69 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.007 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 101.14 147.93 21.16 Favored Glycine 0 N--CA 1.451 -0.35 0 C-N-CA 120.814 -0.708 . . . . 0.0 112.511 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.3 p90 -111.28 135.22 52.13 Favored 'General case' 0 C--O 1.249 1.058 0 CA-C-O 118.175 -0.917 . . . . 0.0 110.903 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.205 0 O-C-N 123.572 0.545 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 96.6 m-20 . . . . . 0 N--CA 1.487 1.375 0 CA-C-O 120.871 0.367 . . . . 0.0 111.243 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.44 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -120.51 177.34 5.09 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.998 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -52.76 -27.9 19.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.211 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.44 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 14.7 p90 -80.34 -28.35 38.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.473 -0.33 . . . . 0.0 111.071 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.0 tpt180 -82.72 -39.61 21.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.445 -0.343 . . . . 0.0 111.037 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 83.6 m-70 -66.48 -41.67 88.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.116 0.484 . . . . 0.0 110.516 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 -94.88 128.59 41.75 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.81 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 53.0 m -127.62 149.9 49.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.018 -179.893 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 144.99 -102.65 0.27 Allowed Glycine 0 N--CA 1.451 -0.327 0 C-N-CA 120.77 -0.728 . . . . 0.0 112.449 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 87.4 m-85 -70.93 153.34 42.76 Favored 'General case' 0 C--O 1.249 1.062 0 CA-C-O 118.155 -0.926 . . . . 0.0 110.992 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.214 0 O-C-N 123.522 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.487 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.0 m-20 . . . . . 0 N--CA 1.486 1.373 0 CA-C-O 120.682 0.277 . . . . 0.0 111.284 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.46 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . -113.07 -179.52 3.67 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.242 -179.851 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -53.12 -37.06 61.43 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.773 -0.649 . . . . 0.0 111.216 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.47 ' CE1' ' HG2' ' B' ' 5' ' ' ARG . 52.5 p90 -70.14 -30.05 67.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.831 0.348 . . . . 0.0 110.856 179.892 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.487 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 21.8 mmt85 -75.48 -44.16 45.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.056 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 70.2 m-70 -67.07 -40.06 86.98 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.788 -179.695 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -93.51 105.4 17.46 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 115.839 -0.619 . . . . 0.0 111.297 -179.255 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -168.55 139.9 2.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.997 -0.547 . . . . 0.0 110.829 179.721 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 152.63 -171.1 31.79 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.652 -0.785 . . . . 0.0 112.637 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . 0.555 ' CD2' ' N ' ' B' ' 11' ' ' NH2 . 54.9 p90 -75.68 -54.44 6.97 Favored 'General case' 0 C--O 1.248 0.992 0 CA-C-O 118.219 -0.896 . . . . 0.0 110.9 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . 0.555 ' N ' ' CD2' ' B' ' 10' ' ' TYR . . . . . . . . 0 C--N 1.332 -0.165 0 O-C-N 123.623 0.577 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 82.5 m-20 . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.681 0.276 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.439 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.32 178.77 4.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.986 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.412 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 3.3 tp10 -52.34 -39.51 60.77 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.056 -179.873 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.437 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 38.3 p90 -67.94 -34.08 75.9 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.436 179.554 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.43 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 2.9 ttt180 -75.3 -41.41 57.06 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.69 179.881 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.45 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 86.2 m-70 -70.3 -45.49 66.19 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.635 179.804 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.412 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 70.0 m-70 -91.53 154.52 19.04 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.603 -0.726 . . . . 0.0 111.161 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 80.5 p -136.13 159.07 42.85 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.748 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 62.47 -139.52 45.63 Favored Glycine 0 N--CA 1.452 -0.286 0 C-N-CA 120.66 -0.781 . . . . 0.0 112.501 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -98.46 127.73 44.52 Favored 'General case' 0 C--O 1.249 1.065 0 CA-C-O 118.21 -0.9 . . . . 0.0 110.943 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.183 0 O-C-N 123.537 0.523 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.449 ' HB2' ' CE1' ' B' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.487 1.376 0 CA-C-O 120.865 0.364 . . . . 0.0 111.162 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.459 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . -117.18 171.8 7.71 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.702 179.698 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -49.29 -35.65 18.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.016 -179.761 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.459 ' CE2' ' CB ' ' B' ' 2' ' ' ALA . 19.6 p90 -71.19 -31.96 68.27 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.764 179.72 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.421 ' N ' ' CD1' ' B' ' 4' ' ' PHE . 0.1 OUTLIER -75.42 -42.38 53.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.525 179.827 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.449 ' CE1' ' HB2' ' B' ' 1' ' ' ASP . 78.2 m-70 -70.03 -41.42 74.3 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.608 179.686 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.1 m-70 -92.06 156.26 17.51 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.798 -179.769 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 8.2 t -95.8 122.39 38.54 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.916 -179.828 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -168.09 101.75 0.18 Allowed Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.515 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 54.4 p90 -78.64 -34.39 46.5 Favored 'General case' 0 C--O 1.249 1.054 0 CA-C-O 118.244 -0.884 . . . . 0.0 110.86 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.199 0 O-C-N 123.522 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.42 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 73.1 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.796 0.331 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.481 ' HB1' ' CE2' ' A' ' 4' ' ' PHE . . . -119.68 -178.03 3.53 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.079 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -54.47 -30.35 52.81 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.168 -179.767 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.481 ' CE2' ' HB1' ' A' ' 2' ' ' ALA . 25.0 p90 -78.45 -27.39 46.41 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 120.799 0.333 . . . . 0.0 110.923 179.888 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.2 ttm180 -82.51 -40.0 21.65 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.274 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.428 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 87.8 m-70 -68.49 -40.02 81.09 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.666 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.5 m-70 -95.17 118.22 31.59 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.85 -179.653 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.2 m -111.77 148.14 34.16 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.891 -179.828 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . 0.415 ' O ' ' N ' ' A' ' 11' ' ' NH2 . . . 117.85 39.63 0.75 Allowed Glycine 0 N--CA 1.451 -0.344 0 C-N-CA 120.784 -0.722 . . . . 0.0 112.364 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 58.07 -82.11 0.02 OUTLIER 'General case' 0 C--O 1.248 1.016 0 CA-C-O 118.235 -0.888 . . . . 0.0 110.952 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . 0.415 ' N ' ' O ' ' A' ' 9' ' ' GLY . . . . . . . . 0 C--N 1.332 -0.187 0 O-C-N 123.521 0.513 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.534 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 84.4 m-20 . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 120.792 0.329 . . . . 0.0 111.29 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.469 ' HB1' ' CD2' ' B' ' 4' ' ' PHE . . . -112.22 178.89 4.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.272 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -52.41 -36.95 55.4 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.804 -0.634 . . . . 0.0 111.258 -179.818 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.469 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 50.1 p90 -69.98 -30.1 67.36 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 120.79 0.329 . . . . 0.0 110.56 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.534 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 39.2 mmt180 -73.26 -44.44 59.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.307 0.575 . . . . 0.0 110.058 179.103 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 55.3 m-70 -71.03 -40.54 71.66 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.289 -0.869 . . . . 0.0 110.936 -179.88 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 -90.91 140.77 29.51 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.853 -0.612 . . . . 0.0 111.053 -179.595 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 45.3 t -104.37 120.08 40.4 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.839 179.909 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -125.21 19.43 6.8 Favored Glycine 0 N--CA 1.451 -0.322 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.735 179.87 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -84.41 -70.48 0.57 Allowed 'General case' 0 C--O 1.249 1.054 0 CA-C-O 118.264 -0.874 . . . . 0.0 110.877 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 CA-C-N 118.271 0.487 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.438 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.0 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.856 0.36 . . . . 0.0 111.155 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.449 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -122.8 179.95 4.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.859 179.819 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.416 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.6 tp10 -53.8 -36.49 62.5 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.255 -179.759 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.449 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 21.5 p90 -70.02 -30.37 67.66 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 120.862 0.363 . . . . 0.0 111.082 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -83.96 -38.13 21.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.326 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.441 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 85.7 m-70 -68.83 -45.32 71.45 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.065 0.46 . . . . 0.0 110.683 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.416 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 56.9 m-70 -87.67 140.74 29.21 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-N 115.647 -0.706 . . . . 0.0 111.06 -179.481 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 30.5 t -119.2 130.05 55.29 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 76.18 170.05 29.64 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.795 -0.717 . . . . 0.0 112.533 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -152.86 -172.56 4.28 Favored 'General case' 0 C--O 1.248 0.99 0 CA-C-O 118.185 -0.912 . . . . 0.0 110.872 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.19 0 O-C-N 123.611 0.569 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.514 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.747 0.308 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.482 ' HB3' ' CD2' ' B' ' 4' ' ' PHE . . . -116.81 -179.16 3.61 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.318 -179.891 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -51.72 -38.56 55.79 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.525 -179.611 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.482 ' CD2' ' HB3' ' B' ' 2' ' ' ALA . 45.6 p90 -70.03 -29.41 66.44 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.839 0.352 . . . . 0.0 110.638 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.514 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 50.9 mmm-85 -76.08 -43.81 41.79 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.109 0.48 . . . . 0.0 110.294 179.11 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 60.9 m-70 -68.63 -39.98 80.52 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.444 -0.798 . . . . 0.0 110.678 -179.765 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -95.21 126.7 40.71 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.948 -179.652 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 9.5 t -79.96 139.99 36.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.952 -179.879 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -80.4 -173.47 46.45 Favored Glycine 0 N--CA 1.451 -0.352 0 C-N-CA 120.812 -0.709 . . . . 0.0 112.462 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -69.13 -165.78 0.08 Allowed 'General case' 0 C--O 1.25 1.108 0 CA-C-O 118.279 -0.867 . . . . 0.0 110.903 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 CA-C-N 118.287 0.494 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.438 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 65.7 m-20 . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.797 0.332 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.44 ' HB1' ' CD2' ' A' ' 4' ' ' PHE . . . -119.97 178.0 4.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.96 179.834 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.95 -27.57 13.67 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.065 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.44 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 39.9 p90 -82.71 -25.92 32.51 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.53 -0.305 . . . . 0.0 110.84 179.677 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.34 -40.39 21.46 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.381 -0.372 . . . . 0.0 111.143 -179.867 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.438 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 84.2 m-70 -67.92 -40.32 83.39 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.622 -179.915 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.9 m-70 -97.03 112.33 24.15 Favored 'General case' 0 C--N 1.326 -0.415 0 CA-C-N 115.726 -0.67 . . . . 0.0 110.704 -179.751 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.9 m -107.88 20.12 19.17 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.163 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -83.63 -160.46 30.16 Favored Glycine 0 N--CA 1.45 -0.4 0 C-N-CA 120.786 -0.721 . . . . 0.0 112.479 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -55.06 -28.08 49.57 Favored 'General case' 0 C--O 1.248 0.995 0 CA-C-O 118.326 -0.845 . . . . 0.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 O-C-N 123.469 0.481 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.508 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 91.6 m-20 . . . . . 0 N--CA 1.487 1.413 0 CA-C-O 120.831 0.348 . . . . 0.0 111.211 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.448 ' HB2' ' CD2' ' B' ' 4' ' ' PHE . . . -110.41 -176.41 2.98 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.26 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -54.45 -37.73 65.53 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.772 -0.649 . . . . 0.0 111.096 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.456 ' CE1' ' HG2' ' B' ' 5' ' ' ARG . 54.4 p90 -70.0 -30.05 67.27 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.933 0.397 . . . . 0.0 110.377 179.765 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.508 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 11.0 mmt180 -74.68 -43.9 52.92 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.196 0.522 . . . . 0.0 110.239 179.174 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -67.18 -39.95 86.49 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.502 -0.772 . . . . 0.0 110.664 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 41.9 m-70 -99.96 118.43 36.36 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.943 -179.64 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -158.99 151.14 21.17 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.958 -179.906 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.87 167.17 39.25 Favored Glycine 0 N--CA 1.45 -0.42 0 C-N-CA 120.781 -0.723 . . . . 0.0 112.542 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 33.9 p90 -126.49 -44.53 1.69 Allowed 'General case' 0 C--O 1.249 1.064 0 CA-C-O 118.238 -0.887 . . . . 0.0 110.978 179.914 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 O-C-N 123.507 0.505 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.424 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.345 0 CA-C-O 120.749 0.309 . . . . 0.0 111.179 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.439 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -117.76 176.86 4.99 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.744 179.785 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.23 -37.23 54.51 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.966 -179.811 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.431 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 24.5 p90 -70.0 -32.81 71.17 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.715 179.809 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.431 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 18.3 tpt180 -77.0 -40.02 48.19 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.082 -0.508 . . . . 0.0 111.109 -179.803 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.439 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 85.4 m-70 -69.0 -44.12 73.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.779 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.9 m-70 -96.64 156.33 16.39 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.976 -179.525 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.5 p -123.05 155.92 35.92 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.898 -179.878 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 140.12 63.1 0.04 OUTLIER Glycine 0 N--CA 1.451 -0.316 0 C-N-CA 120.738 -0.744 . . . . 0.0 112.513 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.99 173.99 6.78 Favored 'General case' 0 C--O 1.25 1.095 0 CA-C-O 118.224 -0.893 . . . . 0.0 110.994 179.895 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.194 0 O-C-N 123.505 0.503 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.488 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.487 1.424 0 CA-C-O 120.664 0.268 . . . . 0.0 110.977 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.467 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -113.55 173.19 6.54 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.812 179.894 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.9 -38.02 54.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.421 -179.602 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.452 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 39.6 p90 -70.03 -30.92 68.33 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 120.89 0.376 . . . . 0.0 110.605 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.488 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 96.8 mtt180 -75.39 -42.13 54.58 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.433 179.503 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.2 m-70 -68.19 -40.9 82.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.238 179.645 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.6 m-70 -98.33 175.89 5.89 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.499 -0.773 . . . . 0.0 111.029 -179.556 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 67.7 m -107.12 129.92 54.76 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.747 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 169.75 -164.53 37.97 Favored Glycine 0 N--CA 1.452 -0.245 0 C-N-CA 120.584 -0.817 . . . . 0.0 112.482 -179.859 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -110.35 -53.87 2.64 Favored 'General case' 0 C--O 1.247 0.957 0 CA-C-O 118.28 -0.867 . . . . 0.0 110.974 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.185 0 O-C-N 123.568 0.542 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.404 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.775 0.321 . . . . 0.0 111.13 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.456 ' CB ' ' CE2' ' A' ' 4' ' ' PHE . . . -123.44 173.78 7.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.79 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -48.13 -38.07 17.0 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.145 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.456 ' CE2' ' CB ' ' A' ' 2' ' ' ALA . 42.8 p90 -69.99 -32.34 70.49 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.624 179.796 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -78.85 -39.95 33.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.415 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 79.4 m-70 -68.0 -44.16 77.23 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.709 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 68.6 m-70 -92.91 136.41 33.28 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.622 -0.717 . . . . 0.0 111.081 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 38.9 t -119.79 138.82 53.12 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.854 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 117.11 159.94 11.65 Favored Glycine 0 N--CA 1.453 -0.209 0 C-N-CA 120.808 -0.711 . . . . 0.0 112.408 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -110.92 164.39 12.84 Favored 'General case' 0 C--O 1.25 1.091 0 CA-C-O 118.283 -0.865 . . . . 0.0 111.033 -179.884 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.189 0 CA-C-N 118.268 0.485 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.552 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 82.1 m-20 . . . . . 0 N--CA 1.486 1.354 0 CA-C-O 120.744 0.307 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -113.63 177.97 4.45 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.99 0.424 . . . . 0.0 111.496 -179.797 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -53.69 -38.27 64.04 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 0.0 111.414 -179.76 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.435 ' CD2' ' HB1' ' B' ' 2' ' ' ALA . 38.9 p90 -69.94 -29.33 66.45 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 120.777 0.322 . . . . 0.0 110.582 179.862 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.552 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 15.5 mmm-85 -77.58 -42.41 35.31 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.377 179.224 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 64.3 m-70 -65.94 -40.71 91.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.518 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 -98.38 160.33 14.36 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.926 -179.711 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 75.1 m -130.05 139.45 50.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.696 179.765 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -139.09 160.32 25.78 Favored Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.65 -0.786 . . . . 0.0 112.507 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 93.5 m-85 -90.14 -26.29 20.25 Favored 'General case' 0 C--O 1.248 1.025 0 CA-C-O 118.268 -0.872 . . . . 0.0 110.884 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.176 0 CA-C-N 118.273 0.488 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.413 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.4 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.898 0.38 . . . . 0.0 111.222 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.494 ' HB1' ' CD2' ' A' ' 4' ' ' PHE . . . -119.41 176.66 5.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.898 179.786 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -51.9 -38.32 55.8 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.635 -179.488 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.494 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 29.9 p90 -69.8 -33.09 71.89 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.0 0.429 . . . . 0.0 110.705 -179.813 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -76.53 -40.0 51.26 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.989 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 78.5 m-70 -67.01 -43.07 83.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 121.106 0.479 . . . . 0.0 110.568 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 -94.13 124.28 38.05 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.813 -179.678 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 t -83.54 131.45 34.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.984 -179.882 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.27 -174.23 44.3 Favored Glycine 0 N--CA 1.449 -0.433 0 C-N-CA 120.781 -0.723 . . . . 0.0 112.471 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 53.2 p90 -83.57 -8.65 59.28 Favored 'General case' 0 C--O 1.25 1.112 0 CA-C-O 118.191 -0.909 . . . . 0.0 110.896 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 O-C-N 123.529 0.518 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.567 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.754 0.311 . . . . 0.0 111.202 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.494 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . -113.38 176.75 4.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.028 0.442 . . . . 0.0 111.363 -179.732 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.446 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 0.8 OUTLIER -52.22 -32.08 34.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.701 -0.681 . . . . 0.0 111.362 179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.494 ' CE2' ' CB ' ' B' ' 2' ' ' ALA . 40.7 p90 -76.16 -26.18 56.01 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.014 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.567 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 25.3 mmm180 -78.55 -42.96 27.86 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.093 0.473 . . . . 0.0 110.713 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.1 m-70 -70.55 -44.71 66.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.858 -179.702 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . 0.446 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 35.3 m-70 -81.47 -11.13 59.32 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.732 -0.667 . . . . 0.0 111.532 -179.691 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.84 40.04 26.36 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.914 0.388 . . . . 0.0 110.739 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.87 154.62 50.99 Favored Glycine 0 N--CA 1.451 -0.334 0 C-N-CA 120.773 -0.727 . . . . 0.0 112.55 -179.921 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 74.6 m-85 -90.46 145.71 24.7 Favored 'General case' 0 C--O 1.25 1.093 0 CA-C-O 118.183 -0.913 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 O-C-N 123.517 0.51 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.436 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 39.1 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.809 0.337 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.454 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -118.22 -179.73 3.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.084 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.43 -29.68 36.54 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.166 -179.804 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.454 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 44.4 p90 -81.11 -25.25 37.11 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.558 -0.292 . . . . 0.0 110.779 179.711 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.408 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -82.1 -40.52 21.82 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.07 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.436 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 88.1 m-70 -69.52 -41.45 76.01 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.737 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 -92.87 134.29 35.23 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.976 -179.604 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.6 m -119.41 131.8 55.72 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.954 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.4 179.34 48.73 Favored Glycine 0 N--CA 1.45 -0.371 0 C-N-CA 120.765 -0.731 . . . . 0.0 112.433 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 7.9 m-85 -112.07 147.98 34.87 Favored 'General case' 0 C--O 1.249 1.042 0 CA-C-O 118.23 -0.89 . . . . 0.0 110.947 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.151 0 O-C-N 123.523 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.482 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.363 0 CA-C-O 120.831 0.348 . . . . 0.0 111.175 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.467 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -115.0 176.69 4.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.237 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -52.29 -37.6 56.05 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.901 -0.591 . . . . 0.0 111.434 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.442 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 40.5 p90 -70.04 -30.44 67.72 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 120.867 0.365 . . . . 0.0 110.477 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.482 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 18.6 mmt85 -74.51 -44.13 52.72 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 121.231 0.539 . . . . 0.0 110.29 179.112 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.0 m-70 -68.72 -40.14 80.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.69 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.9 m-70 -91.44 138.33 31.66 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.92 -179.72 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 28.3 t -105.56 138.35 41.9 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.065 -179.909 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -87.55 -175.49 48.51 Favored Glycine 0 N--CA 1.45 -0.382 0 C-N-CA 120.826 -0.702 . . . . 0.0 112.466 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -69.44 125.62 27.27 Favored 'General case' 0 C--O 1.25 1.081 0 CA-C-O 118.217 -0.896 . . . . 0.0 110.952 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.21 0 O-C-N 123.511 0.507 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.435 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.862 0.363 . . . . 0.0 111.158 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.433 ' HB2' ' CD2' ' A' ' 4' ' ' PHE . . . -116.77 178.02 4.49 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.924 179.855 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -54.23 -29.2 45.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.99 -179.926 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.433 ' CD2' ' HB2' ' A' ' 2' ' ' ALA . 19.0 p90 -78.84 -26.24 44.12 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.456 -0.338 . . . . 0.0 111.068 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.8 tpt180 -83.64 -39.27 20.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.124 -179.724 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.1 m-70 -69.12 -40.99 77.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.027 0.441 . . . . 0.0 110.928 -179.736 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.2 m-70 -95.19 102.42 14.23 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-N 115.774 -0.648 . . . . 0.0 111.051 -179.339 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.1 t -155.52 143.01 19.54 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.728 179.804 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -144.88 161.71 28.08 Favored Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.621 -0.8 . . . . 0.0 112.651 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 89.4 m-85 -89.87 -19.26 24.82 Favored 'General case' 0 C--O 1.249 1.074 0 CA-C-O 118.232 -0.89 . . . . 0.0 110.911 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.205 0 O-C-N 123.508 0.505 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.494 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 95.5 m-20 . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 120.747 0.308 . . . . 0.0 111.102 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.487 ' CB ' ' CE2' ' B' ' 4' ' ' PHE . . . -114.15 178.54 4.24 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.958 0.408 . . . . 0.0 111.237 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -52.14 -33.4 39.97 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.833 -0.621 . . . . 0.0 111.163 -179.902 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.487 ' CE2' ' CB ' ' B' ' 2' ' ' ALA . 52.0 p90 -74.54 -28.14 60.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.759 0.314 . . . . 0.0 110.867 179.696 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.494 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 19.9 mmt85 -76.1 -44.02 40.64 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-O 121.221 0.534 . . . . 0.0 110.382 179.073 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 69.6 m-70 -68.84 -40.06 79.6 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.388 -0.824 . . . . 0.0 110.682 -179.74 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 47.8 m-70 -98.15 135.95 39.06 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.891 -179.723 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -100.02 119.95 39.07 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.319 -0.401 . . . . 0.0 110.893 -179.899 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -164.2 110.15 0.41 Allowed Glycine 0 N--CA 1.451 -0.305 0 C-N-CA 120.788 -0.72 . . . . 0.0 112.438 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . 0.563 ' CD2' ' N ' ' B' ' 11' ' ' NH2 . 49.9 p90 -125.51 -60.72 1.31 Allowed 'General case' 0 C--O 1.249 1.069 0 CA-C-O 118.211 -0.899 . . . . 0.0 110.866 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . 0.563 ' N ' ' CD2' ' B' ' 10' ' ' TYR . . . . . . . . 0 C--N 1.332 -0.193 0 O-C-N 123.53 0.519 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.923 0.392 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.451 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -119.61 176.44 5.37 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.808 179.759 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -49.59 -38.05 30.02 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.035 -0.53 . . . . 0.0 111.193 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.451 ' CD2' ' HB1' ' A' ' 2' ' ' ALA . 41.4 p90 -69.92 -33.28 71.97 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.3 -0.409 . . . . 0.0 111.063 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -76.9 -40.0 48.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.939 -179.752 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 77.4 m-70 -68.07 -46.19 71.74 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.564 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 73.1 m-70 -94.18 140.04 30.25 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.559 -0.746 . . . . 0.0 111.102 -179.434 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -105.78 117.09 33.14 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.549 179.572 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 78.1 -158.49 46.18 Favored Glycine 0 N--CA 1.451 -0.362 0 C-N-CA 120.628 -0.796 . . . . 0.0 112.29 -179.675 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -69.68 -40.66 76.24 Favored 'General case' 0 C--O 1.249 1.072 0 CA-C-O 118.22 -0.895 . . . . 0.0 110.833 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.19 0 O-C-N 123.51 0.506 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.52 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.6 OUTLIER . . . . . 0 N--CA 1.487 1.422 0 CA-C-O 120.857 0.36 . . . . 0.0 110.955 . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.489 ' HB2' ' CD2' ' B' ' 4' ' ' PHE . . . -112.61 177.19 4.72 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.415 -179.795 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -52.61 -35.14 53.88 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.544 -179.687 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.489 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 52.7 p90 -69.8 -33.76 72.79 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.851 0.358 . . . . 0.0 110.655 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.52 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 1.2 mtt-85 -74.53 -43.03 57.72 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.409 179.288 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.8 m-70 -65.51 -40.11 92.63 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.162 179.59 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 -101.88 97.31 7.69 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.527 -0.761 . . . . 0.0 110.835 -179.828 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 72.1 m -146.48 157.22 43.72 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.92 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 131.7 74.54 0.11 Allowed Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.65 -0.786 . . . . 0.0 112.546 179.881 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -63.59 -22.24 66.79 Favored 'General case' 0 C--O 1.248 1.024 0 CA-C-O 118.289 -0.862 . . . . 0.0 110.901 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.515 0.51 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.435 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 89.0 m-20 . . . . . 0 N--CA 1.487 1.382 0 CA-C-O 120.82 0.343 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.442 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -117.4 177.42 4.75 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.054 179.85 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -53.05 -35.79 59.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.142 -179.754 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.457 ' CD1' ' N ' ' A' ' 5' ' ' ARG . 19.5 p90 -69.91 -33.42 72.16 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 120.93 0.395 . . . . 0.0 110.686 179.741 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . 0.457 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 15.5 ttm180 -77.3 -40.0 45.95 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.997 179.851 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.442 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 81.8 m-70 -68.81 -44.35 73.7 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.723 179.813 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -98.71 139.34 34.56 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.604 -0.725 . . . . 0.0 111.208 -179.414 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -123.83 100.41 6.75 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.521 179.728 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 78.16 -173.11 55.22 Favored Glycine 0 N--CA 1.451 -0.348 0 C-N-CA 120.681 -0.771 . . . . 0.0 112.356 -179.836 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 84.5 m-85 -67.89 128.21 35.68 Favored 'General case' 0 C--O 1.25 1.109 0 CA-C-O 118.163 -0.922 . . . . 0.0 110.886 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.2 0 O-C-N 123.567 0.542 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.497 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.472 0 CA-C-O 120.693 0.283 . . . . 0.0 110.795 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.468 ' HB3' ' CD2' ' B' ' 4' ' ' PHE . . . -115.13 175.01 5.69 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.882 0.372 . . . . 0.0 111.016 179.853 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.68 -37.93 52.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.257 -179.649 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.469 ' CE1' ' CG ' ' B' ' 5' ' ' ARG . 49.6 p90 -70.03 -30.77 68.14 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.461 -0.336 . . . . 0.0 110.646 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.497 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 37.3 mtp180 -77.34 -40.87 42.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.712 179.751 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.453 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.5 m-70 -69.74 -39.99 76.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.185 0.517 . . . . 0.0 110.279 179.52 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.5 m-70 -99.04 120.23 39.13 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.477 -0.783 . . . . 0.0 110.938 -179.516 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 78.2 p -109.34 119.19 38.72 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.73 179.845 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 128.35 -157.77 21.41 Favored Glycine 0 N--CA 1.452 -0.288 0 C-N-CA 120.753 -0.737 . . . . 0.0 112.56 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 92.4 m-85 -80.22 170.36 16.52 Favored 'General case' 0 C--O 1.249 1.066 0 CA-C-O 118.162 -0.923 . . . . 0.0 110.909 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.214 0 O-C-N 123.598 0.561 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . 0.424 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.7 m-20 . . . . . 0 N--CA 1.487 1.396 0 CA-C-O 120.786 0.327 . . . . 0.0 111.205 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.457 ' O ' ' CD2' ' A' ' 6' ' ' HIS . . . -114.32 176.77 4.9 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.746 179.74 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.77 -38.88 61.69 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.23 -179.772 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.445 ' CE2' ' HB2' ' A' ' 2' ' ' ALA . 34.5 p90 -69.95 -31.66 69.5 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-O 120.959 0.409 . . . . 0.0 110.618 179.898 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 tpt180 -74.89 -40.44 60.91 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.771 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 84.1 m-70 -69.49 -44.73 70.51 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.7 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 69.0 m-70 -93.35 139.57 30.52 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.612 -0.722 . . . . 0.0 111.106 -179.532 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 47.8 t -113.78 121.71 44.89 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.857 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -109.96 134.71 12.38 Favored Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.771 -0.728 . . . . 0.0 112.525 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 12.0 m-85 57.51 -179.43 0.06 Allowed 'General case' 0 C--O 1.248 1.02 0 CA-C-O 118.262 -0.875 . . . . 0.0 111.029 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.202 0 O-C-N 123.494 0.496 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.533 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 87.5 m-20 . . . . . 0 N--CA 1.488 1.429 0 CA-C-O 120.811 0.339 . . . . 0.0 111.264 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.47 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -111.96 175.1 5.57 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.281 -179.882 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.411 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 6.0 tp10 -51.65 -36.35 45.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.013 -0.54 . . . . 0.0 111.298 -179.728 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.455 ' CD2' ' HB2' ' B' ' 2' ' ' ALA . 43.3 p90 -70.07 -29.85 66.95 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.911 0.386 . . . . 0.0 110.339 179.844 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.533 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 22.9 mmm180 -74.03 -44.65 53.68 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.278 0.561 . . . . 0.0 110.152 179.092 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -70.3 -40.03 74.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.78 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . 0.411 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 27.6 m-70 -91.89 141.11 29.0 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.723 -0.671 . . . . 0.0 111.208 -179.414 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 54.1 m -77.74 150.67 34.37 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.812 179.699 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 90.11 -142.71 16.6 Favored Glycine 0 N--CA 1.452 -0.269 0 C-N-CA 120.731 -0.747 . . . . 0.0 112.405 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 78.1 m-85 -105.16 -82.75 0.52 Allowed 'General case' 0 C--O 1.249 1.053 0 CA-C-O 118.164 -0.922 . . . . 0.0 110.868 -179.826 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.2 0 O-C-N 123.685 0.616 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.898 0.38 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . 0.423 ' HB3' ' CD2' ' A' ' 4' ' ' PHE . . . -118.82 -178.99 3.68 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.989 179.89 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -54.35 -36.94 64.36 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.799 -179.794 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.423 ' CD2' ' HB3' ' A' ' 2' ' ' ALA . 28.2 p90 -69.68 -31.33 69.32 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.603 179.663 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.6 ttm180 -83.41 -38.22 22.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.86 179.851 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . 0.422 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 15.7 m-70 -62.36 -40.02 95.06 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.122 0.487 . . . . 0.0 110.181 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -102.75 170.82 7.77 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.815 -179.86 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 47.0 t -119.46 130.99 55.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -168.84 -178.04 40.09 Favored Glycine 0 N--CA 1.451 -0.354 0 C-N-CA 120.716 -0.754 . . . . 0.0 112.424 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -77.22 -24.5 51.26 Favored 'General case' 0 C--O 1.249 1.067 0 CA-C-O 118.175 -0.917 . . . . 0.0 110.842 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.561 0.538 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 1' ' ' ASP . . . . . 0.487 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 7.2 m-20 . . . . . 0 N--CA 1.487 1.411 0 CA-C-O 120.922 0.391 . . . . 0.0 111.259 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 2' ' ' ALA . . . . . 0.46 ' O ' ' CD2' ' B' ' 6' ' ' HIS . . . -111.65 174.77 5.71 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.946 -0.57 . . . . 0.0 111.277 -179.853 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.79 -35.47 61.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.54 -179.712 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 4' ' ' PHE . . . . . 0.452 ' CD2' ' HB3' ' B' ' 2' ' ' ALA . 43.2 p90 -70.13 -30.61 67.84 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.713 0.292 . . . . 0.0 110.718 -179.638 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 5' ' ' ARG . . . . . 0.487 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 7.5 mtt180 -77.88 -41.92 35.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.956 0.408 . . . . 0.0 110.608 179.435 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 81.8 m-70 -65.5 -39.93 92.46 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.365 179.729 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 42.3 m-70 -97.92 131.19 44.6 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 115.494 -0.775 . . . . 0.0 111.07 -179.512 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 35.2 m -79.44 162.65 25.35 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.909 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.98 43.01 0.02 OUTLIER Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.845 -0.693 . . . . 0.0 112.557 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -104.71 -44.02 4.97 Favored 'General case' 0 C--O 1.249 1.055 0 CA-C-O 118.261 -0.875 . . . . 0.0 110.879 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.184 0 CA-C-N 118.353 0.524 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.417 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 50.7 m-20 . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.719 0.295 . . . . 0.0 111.119 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.809 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.6 177.48 4.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.987 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -51.59 -37.28 49.22 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.035 -0.529 . . . . 0.0 111.256 -179.79 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.809 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -69.87 -31.65 69.59 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-O 120.885 0.374 . . . . 0.0 110.871 179.871 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.417 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 7.7 ttt85 -79.99 -39.57 29.78 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.103 -179.836 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.9 m80 -66.94 -43.75 82.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.031 0.443 . . . . 0.0 110.54 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 . . . . . 0 C--N 1.324 -0.52 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.955 -179.583 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.481 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.458 -0.068 0 CA-C-O 120.872 0.368 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 -51.94 -37.25 52.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.015 -0.539 . . . . 0.0 111.8 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.481 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 26.9 p90 -69.92 -31.39 69.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.921 0.391 . . . . 0.0 110.689 -179.804 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.468 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 95.8 mtt-85 -77.56 -41.93 37.15 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.612 179.649 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 32.7 m80 -67.49 -40.99 85.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.165 179.627 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 22.3 m-70 . . . . . 0 C--N 1.327 -0.394 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.754 -179.782 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.407 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 86.6 m-20 . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.847 0.356 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.71 179.92 4.09 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.075 -0.511 . . . . 0.0 111.102 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.08 -38.56 62.65 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.896 -0.593 . . . . 0.0 111.452 -179.676 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.4 p90 -70.02 -29.95 67.13 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.866 0.365 . . . . 0.0 110.938 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.407 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 19.6 ttm180 -81.32 -38.97 25.87 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.421 -179.777 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 32.2 m80 -68.04 -42.3 80.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.128 0.489 . . . . 0.0 110.758 -179.886 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.9 m-70 . . . . . 0 C--N 1.325 -0.476 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.976 -179.436 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.786 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.11 0 CA-C-O 120.924 0.392 . . . . 0.0 110.806 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.93 -37.79 53.95 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.011 -0.54 . . . . 0.0 111.467 -179.63 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.786 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 36.1 p90 -70.01 -30.86 68.28 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.827 0.346 . . . . 0.0 110.781 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.485 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 92.9 mtt180 -79.15 -39.72 32.79 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.806 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 33.7 m80 -68.67 -42.11 78.33 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.231 0.538 . . . . 0.0 110.164 179.339 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.8 m-70 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.925 -179.713 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 96.3 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.849 0.357 . . . . 0.0 111.231 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.922 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -115.57 177.2 4.75 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.966 179.882 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.2 -32.62 64.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.218 -179.887 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.922 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER -80.97 -7.85 59.63 Favored 'General case' 0 C--N 1.33 -0.261 0 C-N-CA 120.931 -0.307 . . . . 0.0 111.347 179.927 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.467 ' N ' ' HD2' ' A' ' 4' ' ' PHE . 13.2 tpt180 -100.82 -36.68 8.99 Favored 'General case' 0 N--CA 1.454 -0.272 0 CA-C-O 120.927 0.394 . . . . 0.0 110.406 179.553 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 29.6 m80 -69.93 -43.34 71.84 Favored 'General case' 0 CA--C 1.521 -0.163 0 CA-C-O 121.312 0.577 . . . . 0.0 110.139 179.373 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 76.0 m80 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 115.49 -0.777 . . . . 0.0 110.755 -179.935 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.597 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 CA--C 1.523 -0.085 0 CA-C-O 120.831 0.348 . . . . 0.0 110.82 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -54.76 -36.91 65.35 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.892 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.597 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 18.7 p90 -69.91 -31.43 69.21 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.515 179.688 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 14.4 tpt180 -83.3 -38.41 22.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.895 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m170 -63.19 -39.98 96.19 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.204 0.526 . . . . 0.0 110.208 179.667 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 . . . . . 0 C--N 1.326 -0.428 0 CA-C-N 115.367 -0.833 . . . . 0.0 110.811 -179.603 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 94.2 m-20 . . . . . 0 N--CA 1.486 1.356 0 CA-C-O 120.836 0.351 . . . . 0.0 111.152 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.755 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.46 176.24 6.01 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.919 179.798 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -51.59 -36.5 45.76 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.019 -179.819 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.755 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.0 p90 -69.98 -30.97 68.44 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.878 179.839 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -82.61 -38.64 23.3 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.267 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 30.8 m80 -67.38 -40.58 85.7 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.04 0.447 . . . . 0.0 110.798 -179.839 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 59.7 m-70 . . . . . 0 C--N 1.325 -0.458 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.029 -179.494 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.833 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.139 0 CA-C-O 120.945 0.402 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -53.3 -34.77 58.7 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.994 -0.548 . . . . 0.0 111.576 -179.686 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.833 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 46.4 p90 -69.94 -33.64 72.41 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.768 0.318 . . . . 0.0 110.783 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 18.6 mtt85 -73.03 -44.01 61.37 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.152 0.501 . . . . 0.0 110.366 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 30.0 m80 -66.45 -40.02 89.21 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.474 179.762 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.2 m-70 . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.862 -179.817 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 91.5 m-20 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.789 0.328 . . . . 0.0 111.105 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.853 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.4 179.0 4.44 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.749 179.77 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.3 tp10 -52.05 -38.27 56.52 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.943 -179.866 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.853 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 52.9 p90 -70.09 -32.85 71.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.725 179.602 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpt85 -76.16 -41.29 50.24 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.643 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 32.9 m80 -70.23 -46.8 63.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.214 0.531 . . . . 0.0 110.436 179.763 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 74.6 m80 . . . . . 0 C--N 1.326 -0.443 0 CA-C-N 115.43 -0.805 . . . . 0.0 110.91 -179.47 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.099 0 CA-C-O 120.838 0.351 . . . . 0.0 110.782 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tp10 -51.46 -36.56 44.65 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.235 -179.832 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 25.9 p90 -69.97 -31.86 69.79 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.93 0.395 . . . . 0.0 110.723 179.838 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 13.4 tpt180 -79.31 -39.93 31.61 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.934 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 29.1 m80 -68.75 -39.94 80.05 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.109 0.48 . . . . 0.0 110.673 179.903 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 30.3 m-70 . . . . . 0 C--N 1.327 -0.388 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.072 -179.438 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.445 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.715 0.293 . . . . 0.0 111.12 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.803 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.18 175.76 5.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.265 -0.425 . . . . 0.0 111.26 -179.829 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -53.3 -39.9 64.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.002 -0.545 . . . . 0.0 111.442 -179.764 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.803 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 36.8 p90 -68.58 -29.64 68.22 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 120.964 0.411 . . . . 0.0 110.701 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.445 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.9 OUTLIER -82.28 -38.78 23.9 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.183 -179.923 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 28.5 m80 -65.3 -40.83 94.29 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.051 0.453 . . . . 0.0 110.461 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 . . . . . 0 C--N 1.326 -0.427 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.032 -179.584 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.784 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.166 0 CA-C-O 120.954 0.407 . . . . 0.0 111.245 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -49.52 -37.78 28.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.921 -0.582 . . . . 0.0 111.571 -179.711 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.784 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.6 p90 -70.08 -30.2 67.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.798 0.332 . . . . 0.0 110.628 -179.838 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.457 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 27.0 mmt180 -72.71 -45.1 60.52 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.284 0.564 . . . . 0.0 110.221 179.059 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 26.5 m80 -71.39 -41.19 69.96 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.004 -179.789 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.0 m80 . . . . . 0 C--N 1.326 -0.419 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.906 -179.685 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 96.6 m-20 . . . . . 0 N--CA 1.487 1.375 0 CA-C-O 120.871 0.367 . . . . 0.0 111.243 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.631 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.51 177.34 5.09 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.998 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -52.76 -27.9 19.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.211 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.631 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 14.7 p90 -80.34 -28.35 38.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.473 -0.33 . . . . 0.0 111.071 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.0 tpt180 -82.72 -39.61 21.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.445 -0.343 . . . . 0.0 111.037 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.1 m80 -66.48 -41.67 88.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.116 0.484 . . . . 0.0 110.516 -179.865 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 . . . . . 0 C--N 1.326 -0.456 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.81 -179.781 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.989 0.423 . . . . 0.0 111.242 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -53.12 -37.06 61.43 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.773 -0.649 . . . . 0.0 111.216 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.5 p90 -70.14 -30.05 67.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.831 0.348 . . . . 0.0 110.856 179.892 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.479 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 21.8 mmt85 -75.48 -44.16 45.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.056 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 24.4 m80 -67.07 -40.06 86.98 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.788 -179.695 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 . . . . . 0 C--N 1.327 -0.389 0 CA-C-N 115.839 -0.619 . . . . 0.0 111.297 -179.255 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.432 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 82.5 m-20 . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.681 0.276 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.825 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.32 178.77 4.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.986 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 3.3 tp10 -52.34 -39.51 60.77 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.056 -179.873 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.825 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -67.94 -34.08 75.9 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.436 179.554 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.432 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 2.9 ttt180 -75.3 -41.41 57.06 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.69 179.881 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 34.1 m80 -70.3 -45.49 66.19 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.635 179.804 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 70.0 m-70 . . . . . 0 C--N 1.325 -0.497 0 CA-C-N 115.603 -0.726 . . . . 0.0 111.161 -179.199 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.758 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.114 0 CA-C-O 120.701 0.286 . . . . 0.0 110.702 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -49.29 -35.65 18.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.016 -179.761 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.758 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 19.6 p90 -71.19 -31.96 68.27 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.764 179.72 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.421 ' N ' ' CD1' ' B' ' 4' ' ' PHE . 0.1 OUTLIER -75.42 -42.38 53.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.525 179.827 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 29.8 m80 -70.03 -41.42 74.3 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.608 179.686 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.1 m-70 . . . . . 0 C--N 1.326 -0.426 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.798 -179.769 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 73.1 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.796 0.331 . . . . 0.0 111.069 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.495 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.68 -178.03 3.53 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.079 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -54.47 -30.35 52.81 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.168 -179.767 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.495 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 25.0 p90 -78.45 -27.39 46.41 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 120.799 0.333 . . . . 0.0 110.923 179.888 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.41 HH11 ' HD2' ' A' ' 5' ' ' ARG . 1.2 ttm180 -82.51 -40.0 21.65 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.274 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.0 m80 -68.49 -40.02 81.09 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.666 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 68.1 m80 . . . . . 0 C--N 1.324 -0.53 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.85 -179.653 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.96 0.409 . . . . 0.0 111.272 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -52.41 -36.95 55.4 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.804 -0.634 . . . . 0.0 111.258 -179.818 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.1 p90 -69.98 -30.1 67.36 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 120.79 0.329 . . . . 0.0 110.56 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.459 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 39.2 mmt180 -73.26 -44.44 59.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.307 0.575 . . . . 0.0 110.058 179.103 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 18.6 m80 -71.03 -40.54 71.66 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.289 -0.869 . . . . 0.0 110.936 -179.88 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 115.853 -0.612 . . . . 0.0 111.053 -179.595 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 96.0 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.856 0.36 . . . . 0.0 111.155 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.633 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.8 179.95 4.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.859 179.819 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . 0.413 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.6 tp10 -53.8 -36.49 62.5 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.255 -179.759 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.633 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.5 p90 -70.02 -30.37 67.66 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 120.862 0.363 . . . . 0.0 111.082 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -83.96 -38.13 21.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.326 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 35.4 m80 -68.83 -45.32 71.45 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.065 0.46 . . . . 0.0 110.683 -179.918 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.413 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 56.9 m-70 . . . . . 0 C--N 1.325 -0.478 0 CA-C-N 115.647 -0.706 . . . . 0.0 111.06 -179.481 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.632 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.967 0.413 . . . . 0.0 111.318 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -51.72 -38.56 55.79 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.525 -179.611 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.632 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 45.6 p90 -70.03 -29.41 66.44 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.839 0.352 . . . . 0.0 110.638 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.467 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 50.9 mmm-85 -76.08 -43.81 41.79 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.109 0.48 . . . . 0.0 110.294 179.11 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 21.6 m80 -68.63 -39.98 80.52 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.444 -0.798 . . . . 0.0 110.678 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 . . . . . 0 C--N 1.326 -0.422 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.948 -179.652 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 65.7 m-20 . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.797 0.332 . . . . 0.0 111.037 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.762 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.97 178.0 4.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.96 179.834 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.95 -27.57 13.67 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.065 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.762 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 39.9 p90 -82.71 -25.92 32.51 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.53 -0.305 . . . . 0.0 110.84 179.677 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.34 -40.39 21.46 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.381 -0.372 . . . . 0.0 111.143 -179.867 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 30.7 m80 -67.92 -40.32 83.39 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.622 -179.915 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 67.0 m80 . . . . . 0 C--N 1.326 -0.415 0 CA-C-N 115.726 -0.67 . . . . 0.0 110.704 -179.751 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.826 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.094 0 CA-C-O 120.991 0.424 . . . . 0.0 111.26 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -54.45 -37.73 65.53 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.772 -0.649 . . . . 0.0 111.096 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.826 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 54.4 p90 -70.0 -30.05 67.27 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.933 0.397 . . . . 0.0 110.377 179.765 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.461 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 11.0 mmt180 -74.68 -43.9 52.92 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.196 0.522 . . . . 0.0 110.239 179.174 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 26.5 m80 -67.18 -39.95 86.49 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.502 -0.772 . . . . 0.0 110.664 -179.792 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 41.9 m-70 . . . . . 0 C--N 1.327 -0.391 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.943 -179.64 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.9 m-20 . . . . . 0 N--CA 1.486 1.345 0 CA-C-O 120.749 0.309 . . . . 0.0 111.179 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.778 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.76 176.86 4.99 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.744 179.785 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.23 -37.23 54.51 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.966 -179.811 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.778 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 24.5 p90 -70.0 -32.81 71.17 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.715 179.809 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.431 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 18.3 tpt180 -77.0 -40.02 48.19 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.082 -0.508 . . . . 0.0 111.109 -179.803 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 33.2 m80 -69.0 -44.12 73.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.779 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.9 m-70 . . . . . 0 C--N 1.327 -0.412 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.976 -179.525 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.817 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.116 0 CA-C-O 120.744 0.307 . . . . 0.0 110.812 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.9 -38.02 54.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.421 -179.602 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.817 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 39.6 p90 -70.03 -30.92 68.33 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 120.89 0.376 . . . . 0.0 110.605 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 96.8 mtt180 -75.39 -42.13 54.58 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.433 179.503 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 35.8 m80 -68.19 -40.9 82.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.238 179.645 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.6 m-70 . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 115.499 -0.773 . . . . 0.0 111.029 -179.556 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.6 m-20 . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.775 0.321 . . . . 0.0 111.13 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.849 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -123.44 173.78 7.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.79 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -48.13 -38.07 17.0 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.145 -179.829 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.849 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.8 p90 -69.99 -32.34 70.49 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.624 179.796 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -78.85 -39.95 33.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 28.3 m80 -68.0 -44.16 77.23 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.709 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 72.3 m80 . . . . . 0 C--N 1.325 -0.483 0 CA-C-N 115.622 -0.717 . . . . 0.0 111.081 -179.503 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.812 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.108 0 CA-C-O 120.99 0.424 . . . . 0.0 111.496 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -53.69 -38.27 64.04 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 0.0 111.414 -179.76 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.812 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 38.9 p90 -69.94 -29.33 66.45 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 120.777 0.322 . . . . 0.0 110.582 179.862 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.442 ' HD3' ' CE1' ' B' ' 4' ' ' PHE . 15.5 mmm-85 -77.58 -42.41 35.31 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.377 179.224 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 24.2 m80 -65.94 -40.71 91.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.518 179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.926 -179.711 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 96.4 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.898 0.38 . . . . 0.0 111.222 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.537 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.41 176.66 5.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.898 179.786 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -51.9 -38.32 55.8 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.635 -179.488 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.537 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 29.9 p90 -69.8 -33.09 71.89 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.0 0.429 . . . . 0.0 110.705 -179.813 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -76.53 -40.0 51.26 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.989 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.5 m80 -67.01 -43.07 83.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 121.106 0.479 . . . . 0.0 110.568 179.881 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 . . . . . 0 C--N 1.325 -0.468 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.813 -179.678 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.728 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.028 0.442 . . . . 0.0 111.363 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -52.22 -32.08 34.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.701 -0.681 . . . . 0.0 111.362 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.728 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.7 p90 -76.16 -26.18 56.01 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.014 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.474 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 25.3 mmm180 -78.55 -42.96 27.86 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.093 0.473 . . . . 0.0 110.713 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 m80 -70.55 -44.71 66.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.858 -179.702 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 45.6 m80 . . . . . 0 C--N 1.325 -0.459 0 CA-C-N 115.732 -0.667 . . . . 0.0 111.532 -179.691 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.41 ' HB3' ' HB3' ' A' ' 5' ' ' ARG . 39.1 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.809 0.337 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.22 -179.73 3.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.084 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.43 -29.68 36.54 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.166 -179.804 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 44.4 p90 -81.11 -25.25 37.11 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.558 -0.292 . . . . 0.0 110.779 179.711 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.41 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -82.1 -40.52 21.82 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.07 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 33.8 m80 -69.52 -41.45 76.01 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.737 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 70.3 m80 . . . . . 0 C--N 1.325 -0.494 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.976 -179.604 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.798 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.941 0.401 . . . . 0.0 111.237 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -52.29 -37.6 56.05 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.901 -0.591 . . . . 0.0 111.434 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.798 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.5 p90 -70.04 -30.44 67.72 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 120.867 0.365 . . . . 0.0 110.477 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 18.6 mmt85 -74.51 -44.13 52.72 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 121.231 0.539 . . . . 0.0 110.29 179.112 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 m80 -68.72 -40.14 80.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.69 -179.906 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.9 m-70 . . . . . 0 C--N 1.326 -0.416 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.92 -179.72 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.9 m-20 . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.862 0.363 . . . . 0.0 111.158 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.665 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -116.77 178.02 4.49 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.924 179.855 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -54.23 -29.2 45.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.99 -179.926 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.665 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.0 p90 -78.84 -26.24 44.12 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.456 -0.338 . . . . 0.0 111.068 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.8 tpt180 -83.64 -39.27 20.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.124 -179.724 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.6 m80 -69.12 -40.99 77.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.027 0.441 . . . . 0.0 110.928 -179.736 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.2 m-70 . . . . . 0 C--N 1.325 -0.489 0 CA-C-N 115.774 -0.648 . . . . 0.0 111.051 -179.339 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.816 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.097 0 CA-C-O 120.958 0.408 . . . . 0.0 111.237 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -52.14 -33.4 39.97 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.833 -0.621 . . . . 0.0 111.163 -179.902 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.816 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.0 p90 -74.54 -28.14 60.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.759 0.314 . . . . 0.0 110.867 179.696 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.455 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 19.9 mmt85 -76.1 -44.02 40.64 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-O 121.221 0.534 . . . . 0.0 110.382 179.073 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 23.7 m80 -68.84 -40.06 79.6 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.388 -0.824 . . . . 0.0 110.682 -179.74 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 47.8 m-70 . . . . . 0 C--N 1.327 -0.382 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.891 -179.723 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.923 0.392 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.838 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.61 176.44 5.37 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.808 179.759 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -49.59 -38.05 30.02 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.035 -0.53 . . . . 0.0 111.193 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.838 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 41.4 p90 -69.92 -33.28 71.97 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.3 -0.409 . . . . 0.0 111.063 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -76.9 -40.0 48.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.939 -179.752 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 27.7 m80 -68.07 -46.19 71.74 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.564 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 73.1 m-70 . . . . . 0 C--N 1.327 -0.398 0 CA-C-N 115.559 -0.746 . . . . 0.0 111.102 -179.434 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.876 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.987 0.422 . . . . 0.0 111.415 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -52.61 -35.14 53.88 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.544 -179.687 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.876 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.7 p90 -69.8 -33.76 72.79 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.851 0.358 . . . . 0.0 110.655 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.461 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 1.2 mtt-85 -74.53 -43.03 57.72 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.409 179.288 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 33.7 m80 -65.51 -40.11 92.63 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.162 179.59 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 . . . . . 0 C--N 1.326 -0.416 0 CA-C-N 115.527 -0.761 . . . . 0.0 110.835 -179.828 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 89.0 m-20 . . . . . 0 N--CA 1.487 1.382 0 CA-C-O 120.82 0.343 . . . . 0.0 111.059 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.4 177.42 4.75 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.054 179.85 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -53.05 -35.79 59.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.142 -179.754 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.5 p90 -69.91 -33.42 72.16 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 120.93 0.395 . . . . 0.0 110.686 179.741 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ARG . . . . . 0.457 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 15.5 ttm180 -77.3 -40.0 45.95 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.997 179.851 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 31.2 m80 -68.81 -44.35 73.7 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.723 179.813 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 . . . . . 0 C--N 1.326 -0.421 0 CA-C-N 115.604 -0.725 . . . . 0.0 111.208 -179.414 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.836 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.113 0 CA-C-O 120.882 0.372 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.68 -37.93 52.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.257 -179.649 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.836 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 49.6 p90 -70.03 -30.77 68.14 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.461 -0.336 . . . . 0.0 110.646 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.469 ' CG ' ' CE1' ' B' ' 4' ' ' PHE . 37.3 mtp180 -77.34 -40.87 42.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.712 179.751 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 36.4 m80 -69.74 -39.99 76.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.185 0.517 . . . . 0.0 110.279 179.52 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.5 m-70 . . . . . 0 C--N 1.328 -0.344 0 CA-C-N 115.477 -0.783 . . . . 0.0 110.938 -179.516 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.487 1.396 0 CA-C-O 120.786 0.327 . . . . 0.0 111.205 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.68 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -114.32 176.77 4.9 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.746 179.74 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.77 -38.88 61.69 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.23 -179.772 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.68 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 34.5 p90 -69.95 -31.66 69.5 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-O 120.959 0.409 . . . . 0.0 110.618 179.898 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 tpt180 -74.89 -40.44 60.91 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.771 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 32.2 m80 -69.49 -44.73 70.51 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.7 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 69.0 m-70 . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.612 -0.722 . . . . 0.0 111.106 -179.532 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.821 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.856 0.36 . . . . 0.0 111.281 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 6.0 tp10 -51.65 -36.35 45.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.013 -0.54 . . . . 0.0 111.298 -179.728 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.821 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.3 p90 -70.07 -29.85 66.95 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.911 0.386 . . . . 0.0 110.339 179.844 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.423 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 22.9 mmm180 -74.03 -44.65 53.68 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.278 0.561 . . . . 0.0 110.152 179.092 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 27.2 m80 -70.3 -40.03 74.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.78 -179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 27.6 m-70 . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 115.723 -0.671 . . . . 0.0 111.208 -179.414 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.898 0.38 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' ALA . . . . . 0.783 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.82 -178.99 3.68 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.989 179.89 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -54.35 -36.94 64.36 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.799 -179.794 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.783 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 28.2 p90 -69.68 -31.33 69.32 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.603 179.663 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.6 ttm180 -83.41 -38.22 22.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.86 179.851 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 13.4 m170 -62.36 -40.02 95.06 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.122 0.487 . . . . 0.0 110.181 179.689 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.815 -179.86 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' B' B ' 2' ' ' ALA . . . . . 0.799 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.911 0.386 . . . . 0.0 111.277 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.79 -35.47 61.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.54 -179.712 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 4' ' ' PHE . . . . . 0.799 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.2 p90 -70.13 -30.61 67.84 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.713 0.292 . . . . 0.0 110.718 -179.638 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 5' ' ' ARG . . . . . 0.471 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 7.5 mtt180 -77.88 -41.92 35.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.956 0.408 . . . . 0.0 110.608 179.435 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 6' ' ' HIS . . . . . . . . . . . . . 28.9 m80 -65.5 -39.93 92.46 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.365 179.729 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 54.2 m80 . . . . . 0 C--N 1.327 -0.377 0 CA-C-N 115.494 -0.775 . . . . 0.0 111.07 -179.512 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.477 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 50.7 m-20 . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.719 0.295 . . . . 0.0 111.119 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.809 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.6 177.48 4.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.987 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -51.59 -37.28 49.22 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.035 -0.529 . . . . 0.0 111.256 -179.79 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.809 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -69.87 -31.65 69.59 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-O 120.885 0.374 . . . . 0.0 110.871 179.871 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.417 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 7.7 ttt85 -79.99 -39.57 29.78 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.103 -179.836 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.477 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 82.5 m-70 -66.94 -43.75 82.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.031 0.443 . . . . 0.0 110.54 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 -94.77 166.8 11.81 Favored 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.955 -179.583 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.2 t -140.08 160.01 40.9 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.992 -179.883 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 99.26 176.04 31.6 Favored Glycine 0 N--CA 1.452 -0.29 0 C-N-CA 120.808 -0.71 . . . . 0.0 112.457 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 83.8 m-85 -58.24 -83.7 0.01 OUTLIER 'General case' 0 C--O 1.25 1.089 0 CA-C-O 118.279 -0.867 . . . . 0.0 110.932 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.189 0 O-C-N 123.492 0.495 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.507 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 1.6 m-20 . . . . . 0 N--CA 1.487 1.384 0 CA-C-O 120.743 0.306 . . . . 0.0 111.065 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.481 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -118.17 175.52 5.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.279 -0.419 . . . . 0.0 111.037 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 -51.94 -37.25 52.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.015 -0.539 . . . . 0.0 111.8 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.481 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 26.9 p90 -69.92 -31.39 69.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.921 0.391 . . . . 0.0 110.689 -179.804 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.507 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 95.8 mtt-85 -77.56 -41.93 37.15 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.612 179.649 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 87.3 m-70 -67.49 -40.99 85.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.165 179.627 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 22.3 m-70 -91.39 126.49 36.49 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.754 -179.782 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 62.7 m -124.33 144.34 50.06 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.078 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -173.63 127.61 1.37 Allowed Glycine 0 N--CA 1.452 -0.287 0 C-N-CA 120.755 -0.736 . . . . 0.0 112.436 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.3 p90 -111.74 -4.72 14.58 Favored 'General case' 0 C--O 1.25 1.086 0 CA-C-O 118.215 -0.898 . . . . 0.0 110.903 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.175 0 O-C-N 123.574 0.546 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.468 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 86.6 m-20 . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.847 0.356 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.71 179.92 4.09 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.075 -0.511 . . . . 0.0 111.102 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.08 -38.56 62.65 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.896 -0.593 . . . . 0.0 111.452 -179.676 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.4 p90 -70.02 -29.95 67.13 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.866 0.365 . . . . 0.0 110.938 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.407 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 19.6 ttm180 -81.32 -38.97 25.87 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.421 -179.777 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.5 m-70 -68.04 -42.3 80.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.128 0.489 . . . . 0.0 110.758 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.9 m-70 -94.14 168.79 10.71 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.976 -179.436 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.0 m -97.25 144.67 26.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.924 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 153.14 130.07 1.47 Allowed Glycine 0 N--CA 1.449 -0.446 0 C-N-CA 120.733 -0.746 . . . . 0.0 112.483 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 20.1 m-85 -76.14 18.12 0.3 Allowed 'General case' 0 C--O 1.248 0.994 0 CA-C-O 118.177 -0.916 . . . . 0.0 110.897 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.552 0.532 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.465 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.4 OUTLIER . . . . . 0 N--CA 1.487 1.407 0 CA-C-O 121.004 0.43 . . . . 0.0 111.071 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.786 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -118.08 172.96 7.06 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.806 179.806 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.93 -37.79 53.95 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.011 -0.54 . . . . 0.0 111.467 -179.63 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.786 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 36.1 p90 -70.01 -30.86 68.28 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.827 0.346 . . . . 0.0 110.781 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.485 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 92.9 mtt180 -79.15 -39.72 32.79 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.806 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.478 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.6 m-70 -68.67 -42.11 78.33 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.231 0.538 . . . . 0.0 110.164 179.339 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.8 m-70 -92.59 170.8 9.46 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.925 -179.713 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 56.3 m -100.63 134.98 42.79 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.984 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 171.64 173.47 38.55 Favored Glycine 0 N--CA 1.451 -0.301 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.515 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 35.4 p90 -135.73 -48.73 0.69 Allowed 'General case' 0 C--O 1.249 1.076 0 CA-C-O 118.174 -0.917 . . . . 0.0 110.933 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.192 0 CA-C-N 118.37 0.532 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.467 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.3 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.849 0.357 . . . . 0.0 111.231 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.922 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -115.57 177.2 4.75 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.966 179.882 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.2 -32.62 64.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.218 -179.887 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.922 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER -80.97 -7.85 59.63 Favored 'General case' 0 C--N 1.33 -0.261 0 C-N-CA 120.931 -0.307 . . . . 0.0 111.347 179.927 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.467 ' N ' ' HD2' ' A' ' 4' ' ' PHE . 13.2 tpt180 -100.82 -36.68 8.99 Favored 'General case' 0 N--CA 1.454 -0.272 0 CA-C-O 120.927 0.394 . . . . 0.0 110.406 179.553 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 82.4 m-70 -69.93 -43.34 71.84 Favored 'General case' 0 CA--C 1.521 -0.163 0 CA-C-O 121.312 0.577 . . . . 0.0 110.139 179.373 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 71.0 m-70 -88.08 171.65 10.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.49 -0.777 . . . . 0.0 110.755 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.2 t -119.84 133.02 55.73 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.829 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -115.49 -121.44 3.42 Favored Glycine 0 N--CA 1.45 -0.396 0 C-N-CA 120.884 -0.674 . . . . 0.0 112.654 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 68.0 m-85 -82.81 -75.46 0.31 Allowed 'General case' 0 C--O 1.249 1.073 0 CA-C-O 118.197 -0.906 . . . . 0.0 110.903 -179.838 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.203 0 O-C-N 123.61 0.569 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 1' ' ' ASP . . . . . . . . . . . . . 97.3 m-20 . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 120.731 0.3 . . . . 0.0 111.128 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.597 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -118.94 -177.84 3.42 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.82 179.816 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -54.76 -36.91 65.35 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.892 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.597 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 18.7 p90 -69.91 -31.43 69.21 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.515 179.688 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 14.4 tpt180 -83.3 -38.41 22.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.895 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' A' ' 6' ' ' HIS . 44.4 m-70 -63.19 -39.98 96.19 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.204 0.526 . . . . 0.0 110.208 179.667 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -95.05 137.98 33.37 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 115.367 -0.833 . . . . 0.0 110.811 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 46.0 t -115.52 138.71 50.76 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.959 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 107.6 160.12 20.97 Favored Glycine 0 N--CA 1.451 -0.307 0 C-N-CA 120.718 -0.754 . . . . 0.0 112.499 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 55.6 p90 -102.16 -11.93 18.44 Favored 'General case' 0 C--O 1.25 1.103 0 CA-C-O 118.143 -0.932 . . . . 0.0 110.949 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.229 0 O-C-N 123.587 0.554 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.449 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 94.2 m-20 . . . . . 0 N--CA 1.486 1.356 0 CA-C-O 120.836 0.351 . . . . 0.0 111.152 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.755 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.46 176.24 6.01 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.919 179.798 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -51.59 -36.5 45.76 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.019 -179.819 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.755 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.0 p90 -69.98 -30.97 68.44 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.878 179.839 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -82.61 -38.64 23.3 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.267 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.449 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 80.9 m-70 -67.38 -40.58 85.7 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.04 0.447 . . . . 0.0 110.798 -179.839 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 59.7 m-70 -98.9 123.06 42.92 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.029 -179.494 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.8 m -121.7 148.79 44.15 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.84 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 89.0 177.31 46.35 Favored Glycine 0 N--CA 1.451 -0.316 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.448 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 92.9 m-85 -84.13 94.43 8.36 Favored 'General case' 0 C--O 1.249 1.039 0 CA-C-O 118.146 -0.931 . . . . 0.0 110.91 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.564 0.54 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.545 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 8.2 m-20 . . . . . 0 N--CA 1.487 1.425 0 CA-C-O 120.855 0.359 . . . . 0.0 111.153 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.833 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -111.54 175.2 5.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.266 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -53.3 -34.77 58.7 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.994 -0.548 . . . . 0.0 111.576 -179.686 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.833 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 46.4 p90 -69.94 -33.64 72.41 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.768 0.318 . . . . 0.0 110.783 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.545 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 18.6 mtt85 -73.03 -44.01 61.37 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.152 0.501 . . . . 0.0 110.366 179.257 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 83.6 m-70 -66.45 -40.02 89.21 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.474 179.762 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.2 m-70 -100.27 79.81 2.19 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.862 -179.817 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.4 t -132.96 134.9 45.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.024 -179.886 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 67.29 139.57 0.05 OUTLIER Glycine 0 N--CA 1.451 -0.358 0 C-N-CA 120.704 -0.76 . . . . 0.0 112.571 179.843 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 33.6 p90 -109.31 -10.95 14.92 Favored 'General case' 0 C--O 1.25 1.082 0 CA-C-O 118.21 -0.9 . . . . 0.0 110.915 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.191 0 O-C-N 123.587 0.555 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.453 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 91.5 m-20 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.789 0.328 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.853 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.4 179.0 4.44 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.749 179.77 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.401 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.3 tp10 -52.05 -38.27 56.52 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.943 -179.866 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.853 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 52.9 p90 -70.09 -32.85 71.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.725 179.602 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpt85 -76.16 -41.29 50.24 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.643 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.453 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.6 m-70 -70.23 -46.8 63.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.214 0.531 . . . . 0.0 110.436 179.763 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.401 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 74.0 m-70 -89.11 141.58 28.38 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.43 -0.805 . . . . 0.0 110.91 -179.47 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 m -96.26 126.53 41.53 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.905 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 123.35 -111.84 1.77 Allowed Glycine 0 N--CA 1.452 -0.291 0 C-N-CA 120.77 -0.729 . . . . 0.0 112.456 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -108.64 16.19 23.11 Favored 'General case' 0 C--O 1.248 1.015 0 CA-C-O 118.221 -0.895 . . . . 0.0 110.84 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.191 0 O-C-N 123.539 0.525 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.421 ' HB2' ' CE1' ' B' ' 6' ' ' HIS . 94.4 m-20 . . . . . 0 N--CA 1.486 1.361 0 CA-C-O 120.852 0.358 . . . . 0.0 111.165 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -119.98 176.39 5.45 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.782 179.735 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tp10 -51.46 -36.56 44.65 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.235 -179.832 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 25.9 p90 -69.97 -31.86 69.79 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.93 0.395 . . . . 0.0 110.723 179.838 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 13.4 tpt180 -79.31 -39.93 31.61 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.934 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 82.3 m-70 -68.75 -39.94 80.05 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.109 0.48 . . . . 0.0 110.673 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 30.3 m-70 -94.23 139.61 30.82 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.072 -179.438 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 5.1 t -129.21 120.5 25.87 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.716 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 151.95 -174.56 30.96 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.709 -0.758 . . . . 0.0 112.556 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -65.81 9.63 0.13 Allowed 'General case' 0 C--O 1.249 1.067 0 CA-C-O 118.15 -0.929 . . . . 0.0 110.903 179.905 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.226 0 O-C-N 123.579 0.55 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.458 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.1 m-20 . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.715 0.293 . . . . 0.0 111.12 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.803 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.18 175.76 5.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.265 -0.425 . . . . 0.0 111.26 -179.829 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -53.3 -39.9 64.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.002 -0.545 . . . . 0.0 111.442 -179.764 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.803 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 36.8 p90 -68.58 -29.64 68.22 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 120.964 0.411 . . . . 0.0 110.701 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.445 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.9 OUTLIER -82.28 -38.78 23.9 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.183 -179.923 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.458 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 64.2 m-70 -65.3 -40.83 94.29 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.051 0.453 . . . . 0.0 110.461 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -98.64 147.1 25.16 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.032 -179.584 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -148.82 80.07 1.43 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.782 179.83 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -145.95 98.92 0.2 Allowed Glycine 0 N--CA 1.45 -0.431 0 C-N-CA 120.793 -0.718 . . . . 0.0 112.492 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -83.3 175.19 10.08 Favored 'General case' 0 C--O 1.249 1.039 0 CA-C-O 118.204 -0.903 . . . . 0.0 110.961 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.202 0 O-C-N 123.613 0.571 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.528 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 90.5 m-20 . . . . . 0 N--CA 1.486 1.371 0 CA-C-O 120.865 0.364 . . . . 0.0 111.338 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.784 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.7 178.17 4.38 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.245 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.449 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 1.0 OUTLIER -49.52 -37.78 28.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.921 -0.582 . . . . 0.0 111.571 -179.711 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.784 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.6 p90 -70.08 -30.2 67.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.798 0.332 . . . . 0.0 110.628 -179.838 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.528 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 27.0 mmt180 -72.71 -45.1 60.52 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.284 0.564 . . . . 0.0 110.221 179.059 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 71.2 m-70 -71.39 -41.19 69.96 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.004 -179.789 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 7' ' ' HIS . . . . . 0.449 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 29.4 m-70 -94.84 169.06 10.41 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.906 -179.685 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.1 t -104.74 131.02 52.69 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.007 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 101.14 147.93 21.16 Favored Glycine 0 N--CA 1.451 -0.35 0 C-N-CA 120.814 -0.708 . . . . 0.0 112.511 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.3 p90 -111.28 135.22 52.13 Favored 'General case' 0 C--O 1.249 1.058 0 CA-C-O 118.175 -0.917 . . . . 0.0 110.903 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.205 0 O-C-N 123.572 0.545 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.6 m-20 . . . . . 0 N--CA 1.487 1.375 0 CA-C-O 120.871 0.367 . . . . 0.0 111.243 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.631 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.51 177.34 5.09 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.998 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -52.76 -27.9 19.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.211 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.631 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 14.7 p90 -80.34 -28.35 38.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.473 -0.33 . . . . 0.0 111.071 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.0 tpt180 -82.72 -39.61 21.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.445 -0.343 . . . . 0.0 111.037 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 83.6 m-70 -66.48 -41.67 88.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.116 0.484 . . . . 0.0 110.516 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 -94.88 128.59 41.75 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.81 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 53.0 m -127.62 149.9 49.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.018 -179.893 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 144.99 -102.65 0.27 Allowed Glycine 0 N--CA 1.451 -0.327 0 C-N-CA 120.77 -0.728 . . . . 0.0 112.449 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 87.4 m-85 -70.93 153.34 42.76 Favored 'General case' 0 C--O 1.249 1.062 0 CA-C-O 118.155 -0.926 . . . . 0.0 110.992 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.214 0 O-C-N 123.522 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.514 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.0 m-20 . . . . . 0 N--CA 1.486 1.373 0 CA-C-O 120.682 0.277 . . . . 0.0 111.284 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.07 -179.52 3.67 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.242 -179.851 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -53.12 -37.06 61.43 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.773 -0.649 . . . . 0.0 111.216 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.5 p90 -70.14 -30.05 67.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.831 0.348 . . . . 0.0 110.856 179.892 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.514 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 21.8 mmt85 -75.48 -44.16 45.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.056 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 70.2 m-70 -67.07 -40.06 86.98 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.788 -179.695 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -93.51 105.4 17.46 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 115.839 -0.619 . . . . 0.0 111.297 -179.255 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -168.55 139.9 2.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.997 -0.547 . . . . 0.0 110.829 179.721 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 152.63 -171.1 31.79 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.652 -0.785 . . . . 0.0 112.637 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 10' ' ' TYR . . . . . 0.555 ' CD2' ' N ' ' B' ' 11' ' ' NH2 . 54.9 p90 -75.68 -54.44 6.97 Favored 'General case' 0 C--O 1.248 0.992 0 CA-C-O 118.219 -0.896 . . . . 0.0 110.9 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . 0.555 ' N ' ' CD2' ' B' ' 10' ' ' TYR . . . . . . . . 0 C--N 1.332 -0.165 0 O-C-N 123.623 0.577 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 82.5 m-20 . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.681 0.276 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.825 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.32 178.77 4.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.986 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 3.3 tp10 -52.34 -39.51 60.77 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.056 -179.873 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.825 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -67.94 -34.08 75.9 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.436 179.554 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.432 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 2.9 ttt180 -75.3 -41.41 57.06 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.69 179.881 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.474 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 86.2 m-70 -70.3 -45.49 66.19 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.635 179.804 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 70.0 m-70 -91.53 154.52 19.04 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.603 -0.726 . . . . 0.0 111.161 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 80.5 p -136.13 159.07 42.85 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.748 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 62.47 -139.52 45.63 Favored Glycine 0 N--CA 1.452 -0.286 0 C-N-CA 120.66 -0.781 . . . . 0.0 112.501 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -98.46 127.73 44.52 Favored 'General case' 0 C--O 1.249 1.065 0 CA-C-O 118.21 -0.9 . . . . 0.0 110.943 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.183 0 O-C-N 123.537 0.523 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.476 ' HB2' ' CE1' ' B' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.487 1.376 0 CA-C-O 120.865 0.364 . . . . 0.0 111.162 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.758 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -117.18 171.8 7.71 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.702 179.698 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -49.29 -35.65 18.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.016 -179.761 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.758 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 19.6 p90 -71.19 -31.96 68.27 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.764 179.72 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.421 ' N ' ' CD1' ' B' ' 4' ' ' PHE . 0.1 OUTLIER -75.42 -42.38 53.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.525 179.827 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CE1' ' HB2' ' B' ' 1' ' ' ASP . 78.2 m-70 -70.03 -41.42 74.3 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.608 179.686 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.1 m-70 -92.06 156.26 17.51 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.798 -179.769 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 8.2 t -95.8 122.39 38.54 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.916 -179.828 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -168.09 101.75 0.18 Allowed Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.515 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 54.4 p90 -78.64 -34.39 46.5 Favored 'General case' 0 C--O 1.249 1.054 0 CA-C-O 118.244 -0.884 . . . . 0.0 110.86 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.199 0 O-C-N 123.522 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.443 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 73.1 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.796 0.331 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.495 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.68 -178.03 3.53 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.079 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -54.47 -30.35 52.81 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.168 -179.767 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.495 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 25.0 p90 -78.45 -27.39 46.41 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 120.799 0.333 . . . . 0.0 110.923 179.888 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.41 HH11 ' HD2' ' A' ' 5' ' ' ARG . 1.2 ttm180 -82.51 -40.0 21.65 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.274 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 87.8 m-70 -68.49 -40.02 81.09 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.666 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.5 m-70 -95.17 118.22 31.59 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.85 -179.653 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.2 m -111.77 148.14 34.16 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.891 -179.828 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.415 ' O ' ' N ' ' A' ' 11' ' ' NH2 . . . 117.85 39.63 0.75 Allowed Glycine 0 N--CA 1.451 -0.344 0 C-N-CA 120.784 -0.722 . . . . 0.0 112.364 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 58.07 -82.11 0.02 OUTLIER 'General case' 0 C--O 1.248 1.016 0 CA-C-O 118.235 -0.888 . . . . 0.0 110.952 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . 0.415 ' N ' ' O ' ' A' ' 9' ' ' GLY . . . . . . . . 0 C--N 1.332 -0.187 0 O-C-N 123.521 0.513 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.559 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 84.4 m-20 . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 120.792 0.329 . . . . 0.0 111.29 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -112.22 178.89 4.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.272 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -52.41 -36.95 55.4 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.804 -0.634 . . . . 0.0 111.258 -179.818 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.1 p90 -69.98 -30.1 67.36 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 120.79 0.329 . . . . 0.0 110.56 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.559 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 39.2 mmt180 -73.26 -44.44 59.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.307 0.575 . . . . 0.0 110.058 179.103 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 55.3 m-70 -71.03 -40.54 71.66 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.289 -0.869 . . . . 0.0 110.936 -179.88 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 -90.91 140.77 29.51 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.853 -0.612 . . . . 0.0 111.053 -179.595 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 45.3 t -104.37 120.08 40.4 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.839 179.909 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -125.21 19.43 6.8 Favored Glycine 0 N--CA 1.451 -0.322 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.735 179.87 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -84.41 -70.48 0.57 Allowed 'General case' 0 C--O 1.249 1.054 0 CA-C-O 118.264 -0.874 . . . . 0.0 110.877 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 CA-C-N 118.271 0.487 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.465 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.0 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.856 0.36 . . . . 0.0 111.155 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.633 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.8 179.95 4.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.859 179.819 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.413 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.6 tp10 -53.8 -36.49 62.5 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.255 -179.759 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.633 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.5 p90 -70.02 -30.37 67.66 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 120.862 0.363 . . . . 0.0 111.082 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -83.96 -38.13 21.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.326 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.465 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.7 m-70 -68.83 -45.32 71.45 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.065 0.46 . . . . 0.0 110.683 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.413 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 56.9 m-70 -87.67 140.74 29.21 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-N 115.647 -0.706 . . . . 0.0 111.06 -179.481 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 30.5 t -119.2 130.05 55.29 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 76.18 170.05 29.64 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.795 -0.717 . . . . 0.0 112.533 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -152.86 -172.56 4.28 Favored 'General case' 0 C--O 1.248 0.99 0 CA-C-O 118.185 -0.912 . . . . 0.0 110.872 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.19 0 O-C-N 123.611 0.569 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.543 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.747 0.308 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.632 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -116.81 -179.16 3.61 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.318 -179.891 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -51.72 -38.56 55.79 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.525 -179.611 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.632 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 45.6 p90 -70.03 -29.41 66.44 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.839 0.352 . . . . 0.0 110.638 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.543 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 50.9 mmm-85 -76.08 -43.81 41.79 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.109 0.48 . . . . 0.0 110.294 179.11 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 60.9 m-70 -68.63 -39.98 80.52 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.444 -0.798 . . . . 0.0 110.678 -179.765 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -95.21 126.7 40.71 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.948 -179.652 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 9.5 t -79.96 139.99 36.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.952 -179.879 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -80.4 -173.47 46.45 Favored Glycine 0 N--CA 1.451 -0.352 0 C-N-CA 120.812 -0.709 . . . . 0.0 112.462 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -69.13 -165.78 0.08 Allowed 'General case' 0 C--O 1.25 1.108 0 CA-C-O 118.279 -0.867 . . . . 0.0 110.903 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 CA-C-N 118.287 0.494 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.463 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 65.7 m-20 . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.797 0.332 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.762 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.97 178.0 4.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.96 179.834 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.95 -27.57 13.67 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.065 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.762 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 39.9 p90 -82.71 -25.92 32.51 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.53 -0.305 . . . . 0.0 110.84 179.677 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.34 -40.39 21.46 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.381 -0.372 . . . . 0.0 111.143 -179.867 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.463 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 84.2 m-70 -67.92 -40.32 83.39 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.622 -179.915 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.9 m-70 -97.03 112.33 24.15 Favored 'General case' 0 C--N 1.326 -0.415 0 CA-C-N 115.726 -0.67 . . . . 0.0 110.704 -179.751 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.9 m -107.88 20.12 19.17 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.163 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -83.63 -160.46 30.16 Favored Glycine 0 N--CA 1.45 -0.4 0 C-N-CA 120.786 -0.721 . . . . 0.0 112.479 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -55.06 -28.08 49.57 Favored 'General case' 0 C--O 1.248 0.995 0 CA-C-O 118.326 -0.845 . . . . 0.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 O-C-N 123.469 0.481 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.533 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 91.6 m-20 . . . . . 0 N--CA 1.487 1.413 0 CA-C-O 120.831 0.348 . . . . 0.0 111.211 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.826 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -110.41 -176.41 2.98 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.26 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -54.45 -37.73 65.53 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.772 -0.649 . . . . 0.0 111.096 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.826 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 54.4 p90 -70.0 -30.05 67.27 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.933 0.397 . . . . 0.0 110.377 179.765 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.533 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 11.0 mmt180 -74.68 -43.9 52.92 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.196 0.522 . . . . 0.0 110.239 179.174 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -67.18 -39.95 86.49 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.502 -0.772 . . . . 0.0 110.664 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 41.9 m-70 -99.96 118.43 36.36 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.943 -179.64 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -158.99 151.14 21.17 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.958 -179.906 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.87 167.17 39.25 Favored Glycine 0 N--CA 1.45 -0.42 0 C-N-CA 120.781 -0.723 . . . . 0.0 112.542 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 33.9 p90 -126.49 -44.53 1.69 Allowed 'General case' 0 C--O 1.249 1.064 0 CA-C-O 118.238 -0.887 . . . . 0.0 110.978 179.914 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 O-C-N 123.507 0.505 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.345 0 CA-C-O 120.749 0.309 . . . . 0.0 111.179 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.778 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.76 176.86 4.99 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.744 179.785 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.23 -37.23 54.51 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.966 -179.811 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.778 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 24.5 p90 -70.0 -32.81 71.17 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.715 179.809 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.431 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 18.3 tpt180 -77.0 -40.02 48.19 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.082 -0.508 . . . . 0.0 111.109 -179.803 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.45 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.4 m-70 -69.0 -44.12 73.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.779 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.9 m-70 -96.64 156.33 16.39 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.976 -179.525 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.5 p -123.05 155.92 35.92 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.898 -179.878 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 140.12 63.1 0.04 OUTLIER Glycine 0 N--CA 1.451 -0.316 0 C-N-CA 120.738 -0.744 . . . . 0.0 112.513 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.99 173.99 6.78 Favored 'General case' 0 C--O 1.25 1.095 0 CA-C-O 118.224 -0.893 . . . . 0.0 110.994 179.895 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.194 0 O-C-N 123.505 0.503 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.507 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.487 1.424 0 CA-C-O 120.664 0.268 . . . . 0.0 110.977 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.817 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.55 173.19 6.54 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.812 179.894 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.9 -38.02 54.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.421 -179.602 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.817 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 39.6 p90 -70.03 -30.92 68.33 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 120.89 0.376 . . . . 0.0 110.605 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.507 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 96.8 mtt180 -75.39 -42.13 54.58 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.433 179.503 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.2 m-70 -68.19 -40.9 82.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.238 179.645 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.6 m-70 -98.33 175.89 5.89 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.499 -0.773 . . . . 0.0 111.029 -179.556 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 67.7 m -107.12 129.92 54.76 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.747 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 169.75 -164.53 37.97 Favored Glycine 0 N--CA 1.452 -0.245 0 C-N-CA 120.584 -0.817 . . . . 0.0 112.482 -179.859 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -110.35 -53.87 2.64 Favored 'General case' 0 C--O 1.247 0.957 0 CA-C-O 118.28 -0.867 . . . . 0.0 110.974 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.185 0 O-C-N 123.568 0.542 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.432 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.775 0.321 . . . . 0.0 111.13 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.849 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -123.44 173.78 7.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.79 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.402 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 1.2 tp10 -48.13 -38.07 17.0 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.145 -179.829 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.849 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.8 p90 -69.99 -32.34 70.49 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.624 179.796 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -78.85 -39.95 33.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 79.4 m-70 -68.0 -44.16 77.23 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.709 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.402 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 68.6 m-70 -92.91 136.41 33.28 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.622 -0.717 . . . . 0.0 111.081 -179.503 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 38.9 t -119.79 138.82 53.12 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.854 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 117.11 159.94 11.65 Favored Glycine 0 N--CA 1.453 -0.209 0 C-N-CA 120.808 -0.711 . . . . 0.0 112.408 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -110.92 164.39 12.84 Favored 'General case' 0 C--O 1.25 1.091 0 CA-C-O 118.283 -0.865 . . . . 0.0 111.033 -179.884 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.189 0 CA-C-N 118.268 0.485 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.583 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 82.1 m-20 . . . . . 0 N--CA 1.486 1.354 0 CA-C-O 120.744 0.307 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.812 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.63 177.97 4.45 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.99 0.424 . . . . 0.0 111.496 -179.797 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -53.69 -38.27 64.04 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 0.0 111.414 -179.76 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.812 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 38.9 p90 -69.94 -29.33 66.45 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 120.777 0.322 . . . . 0.0 110.582 179.862 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.583 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 15.5 mmm-85 -77.58 -42.41 35.31 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.377 179.224 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 64.3 m-70 -65.94 -40.71 91.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.518 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 -98.38 160.33 14.36 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.926 -179.711 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 75.1 m -130.05 139.45 50.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.696 179.765 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -139.09 160.32 25.78 Favored Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.65 -0.786 . . . . 0.0 112.507 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 93.5 m-85 -90.14 -26.29 20.25 Favored 'General case' 0 C--O 1.248 1.025 0 CA-C-O 118.268 -0.872 . . . . 0.0 110.884 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.176 0 CA-C-N 118.273 0.488 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.4 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.898 0.38 . . . . 0.0 111.222 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.537 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.41 176.66 5.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.898 179.786 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -51.9 -38.32 55.8 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.635 -179.488 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.537 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 29.9 p90 -69.8 -33.09 71.89 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.0 0.429 . . . . 0.0 110.705 -179.813 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -76.53 -40.0 51.26 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.989 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 78.5 m-70 -67.01 -43.07 83.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 121.106 0.479 . . . . 0.0 110.568 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 -94.13 124.28 38.05 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.813 -179.678 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 t -83.54 131.45 34.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.984 -179.882 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.27 -174.23 44.3 Favored Glycine 0 N--CA 1.449 -0.433 0 C-N-CA 120.781 -0.723 . . . . 0.0 112.471 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 53.2 p90 -83.57 -8.65 59.28 Favored 'General case' 0 C--O 1.25 1.112 0 CA-C-O 118.191 -0.909 . . . . 0.0 110.896 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 O-C-N 123.529 0.518 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.597 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.754 0.311 . . . . 0.0 111.202 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.728 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.38 176.75 4.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.028 0.442 . . . . 0.0 111.363 -179.732 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.449 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 0.8 OUTLIER -52.22 -32.08 34.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.701 -0.681 . . . . 0.0 111.362 179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.728 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.7 p90 -76.16 -26.18 56.01 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.014 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.597 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 25.3 mmm180 -78.55 -42.96 27.86 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.093 0.473 . . . . 0.0 110.713 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.1 m-70 -70.55 -44.71 66.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.858 -179.702 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 7' ' ' HIS . . . . . 0.449 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 35.3 m-70 -81.47 -11.13 59.32 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.732 -0.667 . . . . 0.0 111.532 -179.691 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.84 40.04 26.36 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.914 0.388 . . . . 0.0 110.739 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.87 154.62 50.99 Favored Glycine 0 N--CA 1.451 -0.334 0 C-N-CA 120.773 -0.727 . . . . 0.0 112.55 -179.921 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 74.6 m-85 -90.46 145.71 24.7 Favored 'General case' 0 C--O 1.25 1.093 0 CA-C-O 118.183 -0.913 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 O-C-N 123.517 0.51 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.46 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 39.1 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.809 0.337 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.22 -179.73 3.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.084 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.43 -29.68 36.54 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.166 -179.804 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 44.4 p90 -81.11 -25.25 37.11 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.558 -0.292 . . . . 0.0 110.779 179.711 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.41 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -82.1 -40.52 21.82 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.07 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 88.1 m-70 -69.52 -41.45 76.01 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.737 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 -92.87 134.29 35.23 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.976 -179.604 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.6 m -119.41 131.8 55.72 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.954 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.4 179.34 48.73 Favored Glycine 0 N--CA 1.45 -0.371 0 C-N-CA 120.765 -0.731 . . . . 0.0 112.433 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 7.9 m-85 -112.07 147.98 34.87 Favored 'General case' 0 C--O 1.249 1.042 0 CA-C-O 118.23 -0.89 . . . . 0.0 110.947 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.151 0 O-C-N 123.523 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.513 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.363 0 CA-C-O 120.831 0.348 . . . . 0.0 111.175 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.798 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -115.0 176.69 4.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.237 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -52.29 -37.6 56.05 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.901 -0.591 . . . . 0.0 111.434 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.798 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.5 p90 -70.04 -30.44 67.72 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 120.867 0.365 . . . . 0.0 110.477 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.513 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 18.6 mmt85 -74.51 -44.13 52.72 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 121.231 0.539 . . . . 0.0 110.29 179.112 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.0 m-70 -68.72 -40.14 80.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.69 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.9 m-70 -91.44 138.33 31.66 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.92 -179.72 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 28.3 t -105.56 138.35 41.9 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.065 -179.909 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -87.55 -175.49 48.51 Favored Glycine 0 N--CA 1.45 -0.382 0 C-N-CA 120.826 -0.702 . . . . 0.0 112.466 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -69.44 125.62 27.27 Favored 'General case' 0 C--O 1.25 1.081 0 CA-C-O 118.217 -0.896 . . . . 0.0 110.952 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.21 0 O-C-N 123.511 0.507 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.461 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.862 0.363 . . . . 0.0 111.158 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.665 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -116.77 178.02 4.49 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.924 179.855 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -54.23 -29.2 45.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.99 -179.926 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.665 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.0 p90 -78.84 -26.24 44.12 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.456 -0.338 . . . . 0.0 111.068 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.8 tpt180 -83.64 -39.27 20.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.124 -179.724 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.1 m-70 -69.12 -40.99 77.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.027 0.441 . . . . 0.0 110.928 -179.736 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.2 m-70 -95.19 102.42 14.23 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-N 115.774 -0.648 . . . . 0.0 111.051 -179.339 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.1 t -155.52 143.01 19.54 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.728 179.804 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -144.88 161.71 28.08 Favored Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.621 -0.8 . . . . 0.0 112.651 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 89.4 m-85 -89.87 -19.26 24.82 Favored 'General case' 0 C--O 1.249 1.074 0 CA-C-O 118.232 -0.89 . . . . 0.0 110.911 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.205 0 O-C-N 123.508 0.505 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.52 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 95.5 m-20 . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 120.747 0.308 . . . . 0.0 111.102 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.816 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -114.15 178.54 4.24 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.958 0.408 . . . . 0.0 111.237 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -52.14 -33.4 39.97 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.833 -0.621 . . . . 0.0 111.163 -179.902 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.816 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.0 p90 -74.54 -28.14 60.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.759 0.314 . . . . 0.0 110.867 179.696 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.52 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 19.9 mmt85 -76.1 -44.02 40.64 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-O 121.221 0.534 . . . . 0.0 110.382 179.073 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 69.6 m-70 -68.84 -40.06 79.6 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.388 -0.824 . . . . 0.0 110.682 -179.74 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 47.8 m-70 -98.15 135.95 39.06 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.891 -179.723 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -100.02 119.95 39.07 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.319 -0.401 . . . . 0.0 110.893 -179.899 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -164.2 110.15 0.41 Allowed Glycine 0 N--CA 1.451 -0.305 0 C-N-CA 120.788 -0.72 . . . . 0.0 112.438 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 10' ' ' TYR . . . . . 0.563 ' CD2' ' N ' ' B' ' 11' ' ' NH2 . 49.9 p90 -125.51 -60.72 1.31 Allowed 'General case' 0 C--O 1.249 1.069 0 CA-C-O 118.211 -0.899 . . . . 0.0 110.866 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . 0.563 ' N ' ' CD2' ' B' ' 10' ' ' TYR . . . . . . . . 0 C--N 1.332 -0.193 0 O-C-N 123.53 0.519 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.923 0.392 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.838 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.61 176.44 5.37 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.808 179.759 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -49.59 -38.05 30.02 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.035 -0.53 . . . . 0.0 111.193 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.838 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 41.4 p90 -69.92 -33.28 71.97 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.3 -0.409 . . . . 0.0 111.063 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -76.9 -40.0 48.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.939 -179.752 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 77.4 m-70 -68.07 -46.19 71.74 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.564 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 73.1 m-70 -94.18 140.04 30.25 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.559 -0.746 . . . . 0.0 111.102 -179.434 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -105.78 117.09 33.14 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.549 179.572 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 78.1 -158.49 46.18 Favored Glycine 0 N--CA 1.451 -0.362 0 C-N-CA 120.628 -0.796 . . . . 0.0 112.29 -179.675 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -69.68 -40.66 76.24 Favored 'General case' 0 C--O 1.249 1.072 0 CA-C-O 118.22 -0.895 . . . . 0.0 110.833 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.19 0 O-C-N 123.51 0.506 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.547 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.6 OUTLIER . . . . . 0 N--CA 1.487 1.422 0 CA-C-O 120.857 0.36 . . . . 0.0 110.955 . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.876 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -112.61 177.19 4.72 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.415 -179.795 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -52.61 -35.14 53.88 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.544 -179.687 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.876 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.7 p90 -69.8 -33.76 72.79 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.851 0.358 . . . . 0.0 110.655 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.547 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 1.2 mtt-85 -74.53 -43.03 57.72 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.409 179.288 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.8 m-70 -65.51 -40.11 92.63 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.162 179.59 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 -101.88 97.31 7.69 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.527 -0.761 . . . . 0.0 110.835 -179.828 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 72.1 m -146.48 157.22 43.72 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.92 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 131.7 74.54 0.11 Allowed Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.65 -0.786 . . . . 0.0 112.546 179.881 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -63.59 -22.24 66.79 Favored 'General case' 0 C--O 1.248 1.024 0 CA-C-O 118.289 -0.862 . . . . 0.0 110.901 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.515 0.51 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.46 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 89.0 m-20 . . . . . 0 N--CA 1.487 1.382 0 CA-C-O 120.82 0.343 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.4 177.42 4.75 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.054 179.85 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -53.05 -35.79 59.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.142 -179.754 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.5 p90 -69.91 -33.42 72.16 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 120.93 0.395 . . . . 0.0 110.686 179.741 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . 0.457 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 15.5 ttm180 -77.3 -40.0 45.95 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.997 179.851 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 81.8 m-70 -68.81 -44.35 73.7 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.723 179.813 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -98.71 139.34 34.56 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.604 -0.725 . . . . 0.0 111.208 -179.414 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -123.83 100.41 6.75 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.521 179.728 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 78.16 -173.11 55.22 Favored Glycine 0 N--CA 1.451 -0.348 0 C-N-CA 120.681 -0.771 . . . . 0.0 112.356 -179.836 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 84.5 m-85 -67.89 128.21 35.68 Favored 'General case' 0 C--O 1.25 1.109 0 CA-C-O 118.163 -0.922 . . . . 0.0 110.886 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.2 0 O-C-N 123.567 0.542 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.52 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.472 0 CA-C-O 120.693 0.283 . . . . 0.0 110.795 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.836 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -115.13 175.01 5.69 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.882 0.372 . . . . 0.0 111.016 179.853 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.68 -37.93 52.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.257 -179.649 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.836 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 49.6 p90 -70.03 -30.77 68.14 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.461 -0.336 . . . . 0.0 110.646 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.52 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 37.3 mtp180 -77.34 -40.87 42.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.712 179.751 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.453 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.5 m-70 -69.74 -39.99 76.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.185 0.517 . . . . 0.0 110.279 179.52 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.5 m-70 -99.04 120.23 39.13 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.477 -0.783 . . . . 0.0 110.938 -179.516 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 78.2 p -109.34 119.19 38.72 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.73 179.845 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 128.35 -157.77 21.41 Favored Glycine 0 N--CA 1.452 -0.288 0 C-N-CA 120.753 -0.737 . . . . 0.0 112.56 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 92.4 m-85 -80.22 170.36 16.52 Favored 'General case' 0 C--O 1.249 1.066 0 CA-C-O 118.162 -0.923 . . . . 0.0 110.909 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.214 0 O-C-N 123.598 0.561 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.7 m-20 . . . . . 0 N--CA 1.487 1.396 0 CA-C-O 120.786 0.327 . . . . 0.0 111.205 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.68 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -114.32 176.77 4.9 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.746 179.74 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.77 -38.88 61.69 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.23 -179.772 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.68 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 34.5 p90 -69.95 -31.66 69.5 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-O 120.959 0.409 . . . . 0.0 110.618 179.898 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 tpt180 -74.89 -40.44 60.91 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.771 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 84.1 m-70 -69.49 -44.73 70.51 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.7 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 69.0 m-70 -93.35 139.57 30.52 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.612 -0.722 . . . . 0.0 111.106 -179.532 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 47.8 t -113.78 121.71 44.89 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.857 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -109.96 134.71 12.38 Favored Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.771 -0.728 . . . . 0.0 112.525 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 12.0 m-85 57.51 -179.43 0.06 Allowed 'General case' 0 C--O 1.248 1.02 0 CA-C-O 118.262 -0.875 . . . . 0.0 111.029 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.202 0 O-C-N 123.494 0.496 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.559 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 87.5 m-20 . . . . . 0 N--CA 1.488 1.429 0 CA-C-O 120.811 0.339 . . . . 0.0 111.264 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.821 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -111.96 175.1 5.57 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.281 -179.882 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 6.0 tp10 -51.65 -36.35 45.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.013 -0.54 . . . . 0.0 111.298 -179.728 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.821 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.3 p90 -70.07 -29.85 66.95 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.911 0.386 . . . . 0.0 110.339 179.844 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.559 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 22.9 mmm180 -74.03 -44.65 53.68 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.278 0.561 . . . . 0.0 110.152 179.092 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -70.3 -40.03 74.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.78 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 27.6 m-70 -91.89 141.11 29.0 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.723 -0.671 . . . . 0.0 111.208 -179.414 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 54.1 m -77.74 150.67 34.37 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.812 179.699 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 90.11 -142.71 16.6 Favored Glycine 0 N--CA 1.452 -0.269 0 C-N-CA 120.731 -0.747 . . . . 0.0 112.405 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 78.1 m-85 -105.16 -82.75 0.52 Allowed 'General case' 0 C--O 1.249 1.053 0 CA-C-O 118.164 -0.922 . . . . 0.0 110.868 -179.826 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.2 0 O-C-N 123.685 0.616 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.898 0.38 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . 0.783 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.82 -178.99 3.68 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.989 179.89 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -54.35 -36.94 64.36 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.799 -179.794 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.783 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 28.2 p90 -69.68 -31.33 69.32 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.603 179.663 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.6 ttm180 -83.41 -38.22 22.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.86 179.851 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' HIS . . . . . 0.422 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 15.7 m-70 -62.36 -40.02 95.06 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.122 0.487 . . . . 0.0 110.181 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -102.75 170.82 7.77 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.815 -179.86 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 47.0 t -119.46 130.99 55.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -168.84 -178.04 40.09 Favored Glycine 0 N--CA 1.451 -0.354 0 C-N-CA 120.716 -0.754 . . . . 0.0 112.424 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -77.22 -24.5 51.26 Favored 'General case' 0 C--O 1.249 1.067 0 CA-C-O 118.175 -0.917 . . . . 0.0 110.842 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.561 0.538 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 1' ' ' ASP . . . . . 0.513 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 7.2 m-20 . . . . . 0 N--CA 1.487 1.411 0 CA-C-O 120.922 0.391 . . . . 0.0 111.259 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 2' ' ' ALA . . . . . 0.799 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -111.65 174.77 5.71 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.946 -0.57 . . . . 0.0 111.277 -179.853 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.79 -35.47 61.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.54 -179.712 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 4' ' ' PHE . . . . . 0.799 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.2 p90 -70.13 -30.61 67.84 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.713 0.292 . . . . 0.0 110.718 -179.638 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 5' ' ' ARG . . . . . 0.513 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 7.5 mtt180 -77.88 -41.92 35.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.956 0.408 . . . . 0.0 110.608 179.435 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 81.8 m-70 -65.5 -39.93 92.46 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.365 179.729 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 42.3 m-70 -97.92 131.19 44.6 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 115.494 -0.775 . . . . 0.0 111.07 -179.512 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 35.2 m -79.44 162.65 25.35 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.909 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.98 43.01 0.02 OUTLIER Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.845 -0.693 . . . . 0.0 112.557 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -104.71 -44.02 4.97 Favored 'General case' 0 C--O 1.249 1.055 0 CA-C-O 118.261 -0.875 . . . . 0.0 110.879 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.184 0 CA-C-N 118.353 0.524 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.477 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 50.7 m-20 . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.719 0.295 . . . . 0.0 111.119 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.809 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.6 177.48 4.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.987 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -51.59 -37.28 49.22 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.035 -0.529 . . . . 0.0 111.256 -179.79 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.809 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -69.87 -31.65 69.59 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-O 120.885 0.374 . . . . 0.0 110.871 179.871 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.417 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 7.7 ttt85 -79.99 -39.57 29.78 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.103 -179.836 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.477 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 82.5 m-70 -66.94 -43.75 82.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.031 0.443 . . . . 0.0 110.54 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 . . . . . 0 C--N 1.324 -0.52 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.955 -179.583 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.481 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.458 -0.068 0 CA-C-O 120.872 0.368 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 -51.94 -37.25 52.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.015 -0.539 . . . . 0.0 111.8 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.481 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 26.9 p90 -69.92 -31.39 69.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.921 0.391 . . . . 0.0 110.689 -179.804 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.468 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 95.8 mtt-85 -77.56 -41.93 37.15 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.612 179.649 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 87.3 m-70 -67.49 -40.99 85.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.165 179.627 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 22.3 m-70 . . . . . 0 C--N 1.327 -0.394 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.754 -179.782 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.468 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 86.6 m-20 . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.847 0.356 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.71 179.92 4.09 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.075 -0.511 . . . . 0.0 111.102 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.08 -38.56 62.65 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.896 -0.593 . . . . 0.0 111.452 -179.676 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.4 p90 -70.02 -29.95 67.13 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.866 0.365 . . . . 0.0 110.938 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.407 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 19.6 ttm180 -81.32 -38.97 25.87 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.421 -179.777 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.5 m-70 -68.04 -42.3 80.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.128 0.489 . . . . 0.0 110.758 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.9 m-70 . . . . . 0 C--N 1.325 -0.476 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.976 -179.436 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.786 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.11 0 CA-C-O 120.924 0.392 . . . . 0.0 110.806 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.93 -37.79 53.95 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.011 -0.54 . . . . 0.0 111.467 -179.63 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.786 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 36.1 p90 -70.01 -30.86 68.28 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.827 0.346 . . . . 0.0 110.781 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.485 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 92.9 mtt180 -79.15 -39.72 32.79 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.806 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.478 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.6 m-70 -68.67 -42.11 78.33 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.231 0.538 . . . . 0.0 110.164 179.339 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.8 m-70 . . . . . 0 C--N 1.329 -0.32 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.925 -179.713 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.467 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.3 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.849 0.357 . . . . 0.0 111.231 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.922 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -115.57 177.2 4.75 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.966 179.882 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.2 -32.62 64.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.218 -179.887 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.922 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER -80.97 -7.85 59.63 Favored 'General case' 0 C--N 1.33 -0.261 0 C-N-CA 120.931 -0.307 . . . . 0.0 111.347 179.927 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.467 ' N ' ' HD2' ' A' ' 4' ' ' PHE . 13.2 tpt180 -100.82 -36.68 8.99 Favored 'General case' 0 N--CA 1.454 -0.272 0 CA-C-O 120.927 0.394 . . . . 0.0 110.406 179.553 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 82.4 m-70 -69.93 -43.34 71.84 Favored 'General case' 0 CA--C 1.521 -0.163 0 CA-C-O 121.312 0.577 . . . . 0.0 110.139 179.373 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 71.0 m-70 . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 115.49 -0.777 . . . . 0.0 110.755 -179.935 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.597 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 CA--C 1.523 -0.085 0 CA-C-O 120.831 0.348 . . . . 0.0 110.82 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -54.76 -36.91 65.35 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.892 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.597 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 18.7 p90 -69.91 -31.43 69.21 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.515 179.688 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 14.4 tpt180 -83.3 -38.41 22.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.895 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' A' ' 6' ' ' HIS . 44.4 m-70 -63.19 -39.98 96.19 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.204 0.526 . . . . 0.0 110.208 179.667 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 . . . . . 0 C--N 1.326 -0.428 0 CA-C-N 115.367 -0.833 . . . . 0.0 110.811 -179.603 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.449 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 94.2 m-20 . . . . . 0 N--CA 1.486 1.356 0 CA-C-O 120.836 0.351 . . . . 0.0 111.152 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.755 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.46 176.24 6.01 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.919 179.798 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -51.59 -36.5 45.76 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.019 -179.819 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.755 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.0 p90 -69.98 -30.97 68.44 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.878 179.839 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -82.61 -38.64 23.3 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.267 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.449 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 80.9 m-70 -67.38 -40.58 85.7 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.04 0.447 . . . . 0.0 110.798 -179.839 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 59.7 m-70 . . . . . 0 C--N 1.325 -0.458 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.029 -179.494 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.833 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.139 0 CA-C-O 120.945 0.402 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -53.3 -34.77 58.7 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.994 -0.548 . . . . 0.0 111.576 -179.686 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.833 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 46.4 p90 -69.94 -33.64 72.41 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.768 0.318 . . . . 0.0 110.783 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 18.6 mtt85 -73.03 -44.01 61.37 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.152 0.501 . . . . 0.0 110.366 179.257 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 83.6 m-70 -66.45 -40.02 89.21 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.474 179.762 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.2 m-70 . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.862 -179.817 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.453 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 91.5 m-20 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.789 0.328 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.853 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.4 179.0 4.44 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.749 179.77 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.401 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.3 tp10 -52.05 -38.27 56.52 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.943 -179.866 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.853 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 52.9 p90 -70.09 -32.85 71.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.725 179.602 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpt85 -76.16 -41.29 50.24 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.643 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.453 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.6 m-70 -70.23 -46.8 63.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.214 0.531 . . . . 0.0 110.436 179.763 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.401 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 74.0 m-70 . . . . . 0 C--N 1.326 -0.443 0 CA-C-N 115.43 -0.805 . . . . 0.0 110.91 -179.47 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.099 0 CA-C-O 120.838 0.351 . . . . 0.0 110.782 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tp10 -51.46 -36.56 44.65 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.235 -179.832 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 25.9 p90 -69.97 -31.86 69.79 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.93 0.395 . . . . 0.0 110.723 179.838 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 13.4 tpt180 -79.31 -39.93 31.61 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.934 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 82.3 m-70 -68.75 -39.94 80.05 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.109 0.48 . . . . 0.0 110.673 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 30.3 m-70 . . . . . 0 C--N 1.327 -0.388 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.072 -179.438 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.458 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.1 m-20 . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.715 0.293 . . . . 0.0 111.12 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.803 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.18 175.76 5.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.265 -0.425 . . . . 0.0 111.26 -179.829 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -53.3 -39.9 64.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.002 -0.545 . . . . 0.0 111.442 -179.764 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.803 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 36.8 p90 -68.58 -29.64 68.22 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 120.964 0.411 . . . . 0.0 110.701 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.445 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.9 OUTLIER -82.28 -38.78 23.9 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.183 -179.923 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.458 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 64.2 m-70 -65.3 -40.83 94.29 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.051 0.453 . . . . 0.0 110.461 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 . . . . . 0 C--N 1.326 -0.427 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.032 -179.584 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.784 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.166 0 CA-C-O 120.954 0.407 . . . . 0.0 111.245 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . 0.449 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 1.0 OUTLIER -49.52 -37.78 28.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.921 -0.582 . . . . 0.0 111.571 -179.711 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.784 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.6 p90 -70.08 -30.2 67.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.798 0.332 . . . . 0.0 110.628 -179.838 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.457 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 27.0 mmt180 -72.71 -45.1 60.52 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.284 0.564 . . . . 0.0 110.221 179.059 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 71.2 m-70 -71.39 -41.19 69.96 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.004 -179.789 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . 0.449 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 29.4 m-70 . . . . . 0 C--N 1.326 -0.419 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.906 -179.685 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.6 m-20 . . . . . 0 N--CA 1.487 1.375 0 CA-C-O 120.871 0.367 . . . . 0.0 111.243 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.631 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.51 177.34 5.09 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.998 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -52.76 -27.9 19.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.211 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.631 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 14.7 p90 -80.34 -28.35 38.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.473 -0.33 . . . . 0.0 111.071 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.0 tpt180 -82.72 -39.61 21.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.445 -0.343 . . . . 0.0 111.037 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 83.6 m-70 -66.48 -41.67 88.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.116 0.484 . . . . 0.0 110.516 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 . . . . . 0 C--N 1.326 -0.456 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.81 -179.781 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.095 0 CA-C-O 120.989 0.423 . . . . 0.0 111.242 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -53.12 -37.06 61.43 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.773 -0.649 . . . . 0.0 111.216 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.5 p90 -70.14 -30.05 67.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.831 0.348 . . . . 0.0 110.856 179.892 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.479 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 21.8 mmt85 -75.48 -44.16 45.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.056 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 70.2 m-70 -67.07 -40.06 86.98 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.788 -179.695 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 . . . . . 0 C--N 1.327 -0.389 0 CA-C-N 115.839 -0.619 . . . . 0.0 111.297 -179.255 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.474 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 82.5 m-20 . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.681 0.276 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.825 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.32 178.77 4.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.986 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 3.3 tp10 -52.34 -39.51 60.77 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.056 -179.873 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.825 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -67.94 -34.08 75.9 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.436 179.554 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.432 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 2.9 ttt180 -75.3 -41.41 57.06 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.69 179.881 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.474 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 86.2 m-70 -70.3 -45.49 66.19 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.635 179.804 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 70.0 m-70 . . . . . 0 C--N 1.325 -0.497 0 CA-C-N 115.603 -0.726 . . . . 0.0 111.161 -179.199 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.758 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.114 0 CA-C-O 120.701 0.286 . . . . 0.0 110.702 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -49.29 -35.65 18.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.016 -179.761 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.758 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 19.6 p90 -71.19 -31.96 68.27 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.764 179.72 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.421 ' N ' ' CD1' ' B' ' 4' ' ' PHE . 0.1 OUTLIER -75.42 -42.38 53.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.525 179.827 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.444 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 78.2 m-70 -70.03 -41.42 74.3 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.608 179.686 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.1 m-70 . . . . . 0 C--N 1.326 -0.426 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.798 -179.769 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.443 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 73.1 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.796 0.331 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.495 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.68 -178.03 3.53 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.079 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -54.47 -30.35 52.81 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.168 -179.767 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.495 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 25.0 p90 -78.45 -27.39 46.41 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 120.799 0.333 . . . . 0.0 110.923 179.888 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.41 HH11 ' HD2' ' A' ' 5' ' ' ARG . 1.2 ttm180 -82.51 -40.0 21.65 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.274 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 87.8 m-70 -68.49 -40.02 81.09 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.666 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.5 m-70 . . . . . 0 C--N 1.324 -0.53 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.85 -179.653 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.089 0 CA-C-O 120.96 0.409 . . . . 0.0 111.272 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -52.41 -36.95 55.4 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.804 -0.634 . . . . 0.0 111.258 -179.818 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.1 p90 -69.98 -30.1 67.36 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 120.79 0.329 . . . . 0.0 110.56 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.459 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 39.2 mmt180 -73.26 -44.44 59.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.307 0.575 . . . . 0.0 110.058 179.103 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 55.3 m-70 -71.03 -40.54 71.66 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.289 -0.869 . . . . 0.0 110.936 -179.88 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 . . . . . 0 C--N 1.329 -0.313 0 CA-C-N 115.853 -0.612 . . . . 0.0 111.053 -179.595 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.465 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.0 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.856 0.36 . . . . 0.0 111.155 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.633 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.8 179.95 4.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.859 179.819 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.413 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.6 tp10 -53.8 -36.49 62.5 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.255 -179.759 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.633 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.5 p90 -70.02 -30.37 67.66 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 120.862 0.363 . . . . 0.0 111.082 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -83.96 -38.13 21.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.326 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.465 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.7 m-70 -68.83 -45.32 71.45 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.065 0.46 . . . . 0.0 110.683 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.413 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 56.9 m-70 . . . . . 0 C--N 1.325 -0.478 0 CA-C-N 115.647 -0.706 . . . . 0.0 111.06 -179.481 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.632 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.095 0 CA-C-O 120.967 0.413 . . . . 0.0 111.318 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -51.72 -38.56 55.79 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.525 -179.611 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.632 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 45.6 p90 -70.03 -29.41 66.44 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.839 0.352 . . . . 0.0 110.638 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.467 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 50.9 mmm-85 -76.08 -43.81 41.79 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.109 0.48 . . . . 0.0 110.294 179.11 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 60.9 m-70 -68.63 -39.98 80.52 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.444 -0.798 . . . . 0.0 110.678 -179.765 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 . . . . . 0 C--N 1.326 -0.422 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.948 -179.652 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.463 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 65.7 m-20 . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.797 0.332 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.762 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.97 178.0 4.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.96 179.834 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.95 -27.57 13.67 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.065 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.762 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 39.9 p90 -82.71 -25.92 32.51 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.53 -0.305 . . . . 0.0 110.84 179.677 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.34 -40.39 21.46 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.381 -0.372 . . . . 0.0 111.143 -179.867 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.463 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 84.2 m-70 -67.92 -40.32 83.39 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.622 -179.915 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.9 m-70 . . . . . 0 C--N 1.326 -0.415 0 CA-C-N 115.726 -0.67 . . . . 0.0 110.704 -179.751 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.826 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.094 0 CA-C-O 120.991 0.424 . . . . 0.0 111.26 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -54.45 -37.73 65.53 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.772 -0.649 . . . . 0.0 111.096 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.826 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 54.4 p90 -70.0 -30.05 67.27 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.933 0.397 . . . . 0.0 110.377 179.765 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.461 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 11.0 mmt180 -74.68 -43.9 52.92 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.196 0.522 . . . . 0.0 110.239 179.174 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -67.18 -39.95 86.49 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.502 -0.772 . . . . 0.0 110.664 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 41.9 m-70 . . . . . 0 C--N 1.327 -0.391 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.943 -179.64 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.345 0 CA-C-O 120.749 0.309 . . . . 0.0 111.179 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.778 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.76 176.86 4.99 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.744 179.785 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.23 -37.23 54.51 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.966 -179.811 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.778 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 24.5 p90 -70.0 -32.81 71.17 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.715 179.809 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.431 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 18.3 tpt180 -77.0 -40.02 48.19 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.082 -0.508 . . . . 0.0 111.109 -179.803 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.45 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.4 m-70 -69.0 -44.12 73.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.779 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.9 m-70 . . . . . 0 C--N 1.327 -0.412 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.976 -179.525 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.817 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.116 0 CA-C-O 120.744 0.307 . . . . 0.0 110.812 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.9 -38.02 54.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.421 -179.602 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.817 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 39.6 p90 -70.03 -30.92 68.33 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 120.89 0.376 . . . . 0.0 110.605 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 96.8 mtt180 -75.39 -42.13 54.58 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.433 179.503 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.2 m-70 -68.19 -40.9 82.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.238 179.645 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.6 m-70 . . . . . 0 C--N 1.328 -0.356 0 CA-C-N 115.499 -0.773 . . . . 0.0 111.029 -179.556 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.432 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.775 0.321 . . . . 0.0 111.13 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.849 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -123.44 173.78 7.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.79 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . 0.402 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 1.2 tp10 -48.13 -38.07 17.0 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.145 -179.829 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.849 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.8 p90 -69.99 -32.34 70.49 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.624 179.796 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -78.85 -39.95 33.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 79.4 m-70 -68.0 -44.16 77.23 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.709 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.402 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 68.6 m-70 . . . . . 0 C--N 1.325 -0.483 0 CA-C-N 115.622 -0.717 . . . . 0.0 111.081 -179.503 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.812 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.108 0 CA-C-O 120.99 0.424 . . . . 0.0 111.496 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -53.69 -38.27 64.04 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 0.0 111.414 -179.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.812 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 38.9 p90 -69.94 -29.33 66.45 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 120.777 0.322 . . . . 0.0 110.582 179.862 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.442 ' HD3' ' CE1' ' B' ' 4' ' ' PHE . 15.5 mmm-85 -77.58 -42.41 35.31 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.377 179.224 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 64.3 m-70 -65.94 -40.71 91.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.518 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 . . . . . 0 C--N 1.328 -0.36 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.926 -179.711 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.4 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.898 0.38 . . . . 0.0 111.222 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.537 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.41 176.66 5.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.898 179.786 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -51.9 -38.32 55.8 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.635 -179.488 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.537 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 29.9 p90 -69.8 -33.09 71.89 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.0 0.429 . . . . 0.0 110.705 -179.813 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -76.53 -40.0 51.26 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.989 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 78.5 m-70 -67.01 -43.07 83.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 121.106 0.479 . . . . 0.0 110.568 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 . . . . . 0 C--N 1.325 -0.468 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.813 -179.678 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.728 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.099 0 CA-C-O 121.028 0.442 . . . . 0.0 111.363 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . 0.449 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 0.8 OUTLIER -52.22 -32.08 34.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.701 -0.681 . . . . 0.0 111.362 179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.728 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.7 p90 -76.16 -26.18 56.01 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.014 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.474 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 25.3 mmm180 -78.55 -42.96 27.86 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.093 0.473 . . . . 0.0 110.713 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.1 m-70 -70.55 -44.71 66.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.858 -179.702 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . 0.449 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 35.3 m-70 . . . . . 0 C--N 1.325 -0.459 0 CA-C-N 115.732 -0.667 . . . . 0.0 111.532 -179.691 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.46 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 39.1 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.809 0.337 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.22 -179.73 3.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.084 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.43 -29.68 36.54 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.166 -179.804 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 44.4 p90 -81.11 -25.25 37.11 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.558 -0.292 . . . . 0.0 110.779 179.711 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.41 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -82.1 -40.52 21.82 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.07 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 88.1 m-70 -69.52 -41.45 76.01 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.737 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 . . . . . 0 C--N 1.325 -0.494 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.976 -179.604 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.798 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.232 0.153 0 CA-C-O 120.941 0.401 . . . . 0.0 111.237 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -52.29 -37.6 56.05 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.901 -0.591 . . . . 0.0 111.434 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.798 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.5 p90 -70.04 -30.44 67.72 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 120.867 0.365 . . . . 0.0 110.477 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 18.6 mmt85 -74.51 -44.13 52.72 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 121.231 0.539 . . . . 0.0 110.29 179.112 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.0 m-70 -68.72 -40.14 80.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.69 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.9 m-70 . . . . . 0 C--N 1.326 -0.416 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.92 -179.72 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.461 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.862 0.363 . . . . 0.0 111.158 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.665 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -116.77 178.02 4.49 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.924 179.855 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -54.23 -29.2 45.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.99 -179.926 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.665 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.0 p90 -78.84 -26.24 44.12 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.456 -0.338 . . . . 0.0 111.068 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.8 tpt180 -83.64 -39.27 20.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.124 -179.724 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.1 m-70 -69.12 -40.99 77.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.027 0.441 . . . . 0.0 110.928 -179.736 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.2 m-70 . . . . . 0 C--N 1.325 -0.489 0 CA-C-N 115.774 -0.648 . . . . 0.0 111.051 -179.339 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.816 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.097 0 CA-C-O 120.958 0.408 . . . . 0.0 111.237 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -52.14 -33.4 39.97 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.833 -0.621 . . . . 0.0 111.163 -179.902 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.816 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.0 p90 -74.54 -28.14 60.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.759 0.314 . . . . 0.0 110.867 179.696 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.455 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 19.9 mmt85 -76.1 -44.02 40.64 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-O 121.221 0.534 . . . . 0.0 110.382 179.073 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 69.6 m-70 -68.84 -40.06 79.6 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.388 -0.824 . . . . 0.0 110.682 -179.74 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 47.8 m-70 . . . . . 0 C--N 1.327 -0.382 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.891 -179.723 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.923 0.392 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.838 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.61 176.44 5.37 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.808 179.759 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -49.59 -38.05 30.02 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.035 -0.53 . . . . 0.0 111.193 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.838 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 41.4 p90 -69.92 -33.28 71.97 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.3 -0.409 . . . . 0.0 111.063 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -76.9 -40.0 48.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.939 -179.752 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 77.4 m-70 -68.07 -46.19 71.74 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.564 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 73.1 m-70 . . . . . 0 C--N 1.327 -0.398 0 CA-C-N 115.559 -0.746 . . . . 0.0 111.102 -179.434 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.876 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.099 0 CA-C-O 120.987 0.422 . . . . 0.0 111.415 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -52.61 -35.14 53.88 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.544 -179.687 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.876 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.7 p90 -69.8 -33.76 72.79 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.851 0.358 . . . . 0.0 110.655 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.461 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 1.2 mtt-85 -74.53 -43.03 57.72 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.409 179.288 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.8 m-70 -65.51 -40.11 92.63 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.162 179.59 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 . . . . . 0 C--N 1.326 -0.416 0 CA-C-N 115.527 -0.761 . . . . 0.0 110.835 -179.828 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.46 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 89.0 m-20 . . . . . 0 N--CA 1.487 1.382 0 CA-C-O 120.82 0.343 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.4 177.42 4.75 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.054 179.85 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -53.05 -35.79 59.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.142 -179.754 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.5 p90 -69.91 -33.42 72.16 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 120.93 0.395 . . . . 0.0 110.686 179.741 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . 0.457 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 15.5 ttm180 -77.3 -40.0 45.95 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.997 179.851 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 81.8 m-70 -68.81 -44.35 73.7 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.723 179.813 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 . . . . . 0 C--N 1.326 -0.421 0 CA-C-N 115.604 -0.725 . . . . 0.0 111.208 -179.414 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.836 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 N--CA 1.457 -0.113 0 CA-C-O 120.882 0.372 . . . . 0.0 111.016 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.68 -37.93 52.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.257 -179.649 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.836 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 49.6 p90 -70.03 -30.77 68.14 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.461 -0.336 . . . . 0.0 110.646 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.469 ' CG ' ' CE1' ' B' ' 4' ' ' PHE . 37.3 mtp180 -77.34 -40.87 42.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.712 179.751 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.453 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.5 m-70 -69.74 -39.99 76.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.185 0.517 . . . . 0.0 110.279 179.52 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.5 m-70 . . . . . 0 C--N 1.328 -0.344 0 CA-C-N 115.477 -0.783 . . . . 0.0 110.938 -179.516 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.7 m-20 . . . . . 0 N--CA 1.487 1.396 0 CA-C-O 120.786 0.327 . . . . 0.0 111.205 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.68 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -114.32 176.77 4.9 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.746 179.74 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.77 -38.88 61.69 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.23 -179.772 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.68 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 34.5 p90 -69.95 -31.66 69.5 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-O 120.959 0.409 . . . . 0.0 110.618 179.898 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 tpt180 -74.89 -40.44 60.91 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.771 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 84.1 m-70 -69.49 -44.73 70.51 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.7 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 69.0 m-70 . . . . . 0 C--N 1.326 -0.438 0 CA-C-N 115.612 -0.722 . . . . 0.0 111.106 -179.532 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.821 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.13 0 CA-C-O 120.856 0.36 . . . . 0.0 111.281 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 6.0 tp10 -51.65 -36.35 45.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.013 -0.54 . . . . 0.0 111.298 -179.728 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.821 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.3 p90 -70.07 -29.85 66.95 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.911 0.386 . . . . 0.0 110.339 179.844 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.423 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 22.9 mmm180 -74.03 -44.65 53.68 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.278 0.561 . . . . 0.0 110.152 179.092 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -70.3 -40.03 74.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.78 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 27.6 m-70 . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 115.723 -0.671 . . . . 0.0 111.208 -179.414 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.898 0.38 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' ALA . . . . . 0.783 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.82 -178.99 3.68 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.989 179.89 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -54.35 -36.94 64.36 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.799 -179.794 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.783 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 28.2 p90 -69.68 -31.33 69.32 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.603 179.663 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.6 ttm180 -83.41 -38.22 22.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.86 179.851 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . 0.422 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 15.7 m-70 -62.36 -40.02 95.06 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.122 0.487 . . . . 0.0 110.181 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 . . . . . 0 C--N 1.328 -0.347 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.815 -179.86 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' B' B ' 2' ' ' ALA . . . . . 0.799 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . . . . . . 0 C--O 1.231 0.122 0 CA-C-O 120.911 0.386 . . . . 0.0 111.277 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.79 -35.47 61.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.54 -179.712 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 4' ' ' PHE . . . . . 0.799 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.2 p90 -70.13 -30.61 67.84 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.713 0.292 . . . . 0.0 110.718 -179.638 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 5' ' ' ARG . . . . . 0.471 ' HG2' ' CE1' ' B' ' 4' ' ' PHE . 7.5 mtt180 -77.88 -41.92 35.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.956 0.408 . . . . 0.0 110.608 179.435 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 81.8 m-70 -65.5 -39.93 92.46 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.365 179.729 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 42.3 m-70 . . . . . 0 C--N 1.327 -0.377 0 CA-C-N 115.494 -0.775 . . . . 0.0 111.07 -179.512 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.477 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 50.7 m-20 . . . . . 0 N--CA 1.486 1.369 0 CA-C-O 120.719 0.295 . . . . 0.0 111.119 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.809 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.6 177.48 4.92 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.222 -0.444 . . . . 0.0 110.987 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -51.59 -37.28 49.22 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.035 -0.529 . . . . 0.0 111.256 -179.79 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.809 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -69.87 -31.65 69.59 Favored 'General case' 0 C--N 1.327 -0.393 0 CA-C-O 120.885 0.374 . . . . 0.0 110.871 179.871 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.417 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 7.7 ttt85 -79.99 -39.57 29.78 Favored 'General case' 0 C--N 1.329 -0.317 0 CA-C-N 115.988 -0.551 . . . . 0.0 111.103 -179.836 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.477 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 82.5 m-70 -66.94 -43.75 82.41 Favored 'General case' 0 C--N 1.328 -0.332 0 CA-C-O 121.031 0.443 . . . . 0.0 110.54 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 -94.77 166.8 11.81 Favored 'General case' 0 C--N 1.324 -0.52 0 CA-C-N 115.647 -0.706 . . . . 0.0 110.955 -179.583 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.2 t -140.08 160.01 40.9 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.992 -179.883 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 99.26 176.04 31.6 Favored Glycine 0 N--CA 1.452 -0.29 0 C-N-CA 120.808 -0.71 . . . . 0.0 112.457 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 83.8 m-85 -58.24 -83.7 0.01 OUTLIER 'General case' 0 C--O 1.25 1.089 0 CA-C-O 118.279 -0.867 . . . . 0.0 110.932 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.189 0 O-C-N 123.492 0.495 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.507 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 1.6 m-20 . . . . . 0 N--CA 1.487 1.384 0 CA-C-O 120.743 0.306 . . . . 0.0 111.065 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.481 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -118.17 175.52 5.65 Favored 'General case' 0 C--N 1.329 -0.303 0 CA-C-N 116.279 -0.419 . . . . 0.0 111.037 -179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.1 tp10 -51.94 -37.25 52.06 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.015 -0.539 . . . . 0.0 111.8 -179.42 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.481 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 26.9 p90 -69.92 -31.39 69.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.921 0.391 . . . . 0.0 110.689 -179.804 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.507 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 95.8 mtt-85 -77.56 -41.93 37.15 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.09 -0.505 . . . . 0.0 110.612 179.649 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 87.3 m-70 -67.49 -40.99 85.23 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.962 -0.563 . . . . 0.0 110.165 179.627 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 22.3 m-70 -91.39 126.49 36.49 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-N 115.553 -0.749 . . . . 0.0 110.754 -179.782 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 62.7 m -124.33 144.34 50.06 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.289 -0.414 . . . . 0.0 111.078 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -173.63 127.61 1.37 Allowed Glycine 0 N--CA 1.452 -0.287 0 C-N-CA 120.755 -0.736 . . . . 0.0 112.436 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.3 p90 -111.74 -4.72 14.58 Favored 'General case' 0 C--O 1.25 1.086 0 CA-C-O 118.215 -0.898 . . . . 0.0 110.903 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.175 0 O-C-N 123.574 0.546 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.468 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 86.6 m-20 . . . . . 0 N--CA 1.486 1.349 0 CA-C-O 120.847 0.356 . . . . 0.0 111.073 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.71 179.92 4.09 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.075 -0.511 . . . . 0.0 111.102 179.906 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.08 -38.56 62.65 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 115.896 -0.593 . . . . 0.0 111.452 -179.676 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.4 p90 -70.02 -29.95 67.13 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.866 0.365 . . . . 0.0 110.938 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.407 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 19.6 ttm180 -81.32 -38.97 25.87 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 116.145 -0.48 . . . . 0.0 111.421 -179.777 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 80.5 m-70 -68.04 -42.3 80.77 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.128 0.489 . . . . 0.0 110.758 -179.886 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.9 m-70 -94.14 168.79 10.71 Favored 'General case' 0 C--N 1.325 -0.476 0 CA-C-N 115.595 -0.729 . . . . 0.0 110.976 -179.436 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 63.0 m -97.25 144.67 26.83 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.924 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 153.14 130.07 1.47 Allowed Glycine 0 N--CA 1.449 -0.446 0 C-N-CA 120.733 -0.746 . . . . 0.0 112.483 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 20.1 m-85 -76.14 18.12 0.3 Allowed 'General case' 0 C--O 1.248 0.994 0 CA-C-O 118.177 -0.916 . . . . 0.0 110.897 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.552 0.532 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.465 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.4 OUTLIER . . . . . 0 N--CA 1.487 1.407 0 CA-C-O 121.004 0.43 . . . . 0.0 111.071 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.786 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -118.08 172.96 7.06 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.953 -0.567 . . . . 0.0 110.806 179.806 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.93 -37.79 53.95 Favored 'General case' 0 C--N 1.329 -0.324 0 CA-C-N 116.011 -0.54 . . . . 0.0 111.467 -179.63 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.786 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 36.1 p90 -70.01 -30.86 68.28 Favored 'General case' 0 C--N 1.327 -0.379 0 CA-C-O 120.827 0.346 . . . . 0.0 110.781 -179.862 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.485 ' HG3' ' CZ ' ' B' ' 4' ' ' PHE . 92.9 mtt180 -79.15 -39.72 32.79 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 116.166 -0.47 . . . . 0.0 110.806 179.69 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.478 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.6 m-70 -68.67 -42.11 78.33 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-O 121.231 0.538 . . . . 0.0 110.164 179.339 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.8 m-70 -92.59 170.8 9.46 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 115.473 -0.785 . . . . 0.0 110.925 -179.713 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 56.3 m -100.63 134.98 42.79 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.128 -0.487 . . . . 0.0 110.984 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 171.64 173.47 38.55 Favored Glycine 0 N--CA 1.451 -0.301 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.515 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 35.4 p90 -135.73 -48.73 0.69 Allowed 'General case' 0 C--O 1.249 1.076 0 CA-C-O 118.174 -0.917 . . . . 0.0 110.933 179.945 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.192 0 CA-C-N 118.37 0.532 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.467 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.3 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.849 0.357 . . . . 0.0 111.231 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.922 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -115.57 177.2 4.75 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 116.088 -0.505 . . . . 0.0 110.966 179.882 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.2 -32.62 64.56 Favored 'General case' 0 C--N 1.328 -0.355 0 CA-C-N 115.898 -0.592 . . . . 0.0 111.218 -179.887 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.922 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 0.0 OUTLIER -80.97 -7.85 59.63 Favored 'General case' 0 C--N 1.33 -0.261 0 C-N-CA 120.931 -0.307 . . . . 0.0 111.347 179.927 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.467 ' N ' ' HD2' ' A' ' 4' ' ' PHE . 13.2 tpt180 -100.82 -36.68 8.99 Favored 'General case' 0 N--CA 1.454 -0.272 0 CA-C-O 120.927 0.394 . . . . 0.0 110.406 179.553 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 82.4 m-70 -69.93 -43.34 71.84 Favored 'General case' 0 CA--C 1.521 -0.163 0 CA-C-O 121.312 0.577 . . . . 0.0 110.139 179.373 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 71.0 m-70 -88.08 171.65 10.11 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 115.49 -0.777 . . . . 0.0 110.755 -179.935 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 31.2 t -119.84 133.02 55.73 Favored 'General case' 0 C--N 1.327 -0.401 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.829 179.919 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -115.49 -121.44 3.42 Favored Glycine 0 N--CA 1.45 -0.396 0 C-N-CA 120.884 -0.674 . . . . 0.0 112.654 -179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 68.0 m-85 -82.81 -75.46 0.31 Allowed 'General case' 0 C--O 1.249 1.073 0 CA-C-O 118.197 -0.906 . . . . 0.0 110.903 -179.838 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.203 0 O-C-N 123.61 0.569 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . . . . . . . . . 97.3 m-20 . . . . . 0 N--CA 1.487 1.406 0 CA-C-O 120.731 0.3 . . . . 0.0 111.128 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.597 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -118.94 -177.84 3.42 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.192 -0.458 . . . . 0.0 110.82 179.816 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 7.7 tp10 -54.76 -36.91 65.35 Favored 'General case' 0 C--N 1.328 -0.354 0 CA-C-N 116.242 -0.435 . . . . 0.0 110.892 -179.907 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.597 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 18.7 p90 -69.91 -31.43 69.21 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 116.296 -0.411 . . . . 0.0 110.515 179.688 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 14.4 tpt180 -83.3 -38.41 22.15 Favored 'General case' 0 C--N 1.331 -0.21 0 CA-C-N 116.059 -0.519 . . . . 0.0 110.895 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.475 ' CD2' ' CD2' ' A' ' 6' ' ' HIS . 44.4 m-70 -63.19 -39.98 96.19 Favored 'General case' 0 C--N 1.331 -0.201 0 CA-C-O 121.204 0.526 . . . . 0.0 110.208 179.667 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 29.5 m-70 -95.05 137.98 33.37 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 115.367 -0.833 . . . . 0.0 110.811 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 46.0 t -115.52 138.71 50.76 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.147 -0.479 . . . . 0.0 110.959 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 107.6 160.12 20.97 Favored Glycine 0 N--CA 1.451 -0.307 0 C-N-CA 120.718 -0.754 . . . . 0.0 112.499 -179.937 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 55.6 p90 -102.16 -11.93 18.44 Favored 'General case' 0 C--O 1.25 1.103 0 CA-C-O 118.143 -0.932 . . . . 0.0 110.949 179.975 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.229 0 O-C-N 123.587 0.554 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.449 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 94.2 m-20 . . . . . 0 N--CA 1.486 1.356 0 CA-C-O 120.836 0.351 . . . . 0.0 111.152 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.755 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.46 176.24 6.01 Favored 'General case' 0 C--N 1.328 -0.353 0 CA-C-N 116.118 -0.492 . . . . 0.0 110.919 179.798 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -51.59 -36.5 45.76 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.202 -0.454 . . . . 0.0 111.019 -179.819 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.755 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.0 p90 -69.98 -30.97 68.44 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-N 116.388 -0.369 . . . . 0.0 110.878 179.839 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -82.61 -38.64 23.3 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.196 -0.456 . . . . 0.0 111.267 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.449 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 80.9 m-70 -67.38 -40.58 85.7 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.04 0.447 . . . . 0.0 110.798 -179.839 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 59.7 m-70 -98.9 123.06 42.92 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.775 -0.648 . . . . 0.0 111.029 -179.494 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 62.8 m -121.7 148.79 44.15 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.117 -0.492 . . . . 0.0 110.84 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 89.0 177.31 46.35 Favored Glycine 0 N--CA 1.451 -0.316 0 C-N-CA 120.757 -0.735 . . . . 0.0 112.448 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 92.9 m-85 -84.13 94.43 8.36 Favored 'General case' 0 C--O 1.249 1.039 0 CA-C-O 118.146 -0.931 . . . . 0.0 110.91 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.564 0.54 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.545 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 8.2 m-20 . . . . . 0 N--CA 1.487 1.425 0 CA-C-O 120.855 0.359 . . . . 0.0 111.153 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.833 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -111.54 175.2 5.52 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.276 -0.42 . . . . 0.0 111.266 179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -53.3 -34.77 58.7 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 115.994 -0.548 . . . . 0.0 111.576 -179.686 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.833 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 46.4 p90 -69.94 -33.64 72.41 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-O 120.768 0.318 . . . . 0.0 110.783 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.545 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 18.6 mtt85 -73.03 -44.01 61.37 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-O 121.152 0.501 . . . . 0.0 110.366 179.257 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 83.6 m-70 -66.45 -40.02 89.21 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 115.573 -0.74 . . . . 0.0 110.474 179.762 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.2 m-70 -100.27 79.81 2.19 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.862 -179.817 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.4 t -132.96 134.9 45.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.126 -0.488 . . . . 0.0 111.024 -179.886 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 67.29 139.57 0.05 OUTLIER Glycine 0 N--CA 1.451 -0.358 0 C-N-CA 120.704 -0.76 . . . . 0.0 112.571 179.843 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 33.6 p90 -109.31 -10.95 14.92 Favored 'General case' 0 C--O 1.25 1.082 0 CA-C-O 118.21 -0.9 . . . . 0.0 110.915 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.191 0 O-C-N 123.587 0.555 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.453 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 91.5 m-20 . . . . . 0 N--CA 1.486 1.367 0 CA-C-O 120.789 0.328 . . . . 0.0 111.105 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.853 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.4 179.0 4.44 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.206 -0.452 . . . . 0.0 110.749 179.77 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.401 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.3 tp10 -52.05 -38.27 56.52 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.216 -0.447 . . . . 0.0 110.943 -179.866 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.853 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 52.9 p90 -70.09 -32.85 71.1 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.253 -0.43 . . . . 0.0 110.725 179.602 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.4 tpt85 -76.16 -41.29 50.24 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.643 179.806 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.453 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.6 m-70 -70.23 -46.8 63.74 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.214 0.531 . . . . 0.0 110.436 179.763 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.401 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 74.0 m-70 -89.11 141.58 28.38 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.43 -0.805 . . . . 0.0 110.91 -179.47 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 2.6 m -96.26 126.53 41.53 Favored 'General case' 0 C--N 1.328 -0.363 0 CA-C-N 116.02 -0.536 . . . . 0.0 110.905 179.95 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 123.35 -111.84 1.77 Allowed Glycine 0 N--CA 1.452 -0.291 0 C-N-CA 120.77 -0.729 . . . . 0.0 112.456 179.911 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 13.4 m-85 -108.64 16.19 23.11 Favored 'General case' 0 C--O 1.248 1.015 0 CA-C-O 118.221 -0.895 . . . . 0.0 110.84 -179.869 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.191 0 O-C-N 123.539 0.525 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.421 ' HB2' ' CE1' ' B' ' 6' ' ' HIS . 94.4 m-20 . . . . . 0 N--CA 1.486 1.361 0 CA-C-O 120.852 0.358 . . . . 0.0 111.165 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -119.98 176.39 5.45 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 116.079 -0.509 . . . . 0.0 110.782 179.735 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.7 tp10 -51.46 -36.56 44.65 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.197 -0.456 . . . . 0.0 111.235 -179.832 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 25.9 p90 -69.97 -31.86 69.79 Favored 'General case' 0 C--N 1.327 -0.396 0 CA-C-O 120.93 0.395 . . . . 0.0 110.723 179.838 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . . . . . . . . . 13.4 tpt180 -79.31 -39.93 31.61 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.934 179.897 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.452 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 82.3 m-70 -68.75 -39.94 80.05 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-O 121.109 0.48 . . . . 0.0 110.673 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 30.3 m-70 -94.23 139.61 30.82 Favored 'General case' 0 C--N 1.327 -0.388 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.072 -179.438 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 5.1 t -129.21 120.5 25.87 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.102 -0.499 . . . . 0.0 110.716 179.848 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 151.95 -174.56 30.96 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.709 -0.758 . . . . 0.0 112.556 -179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 50.8 p90 -65.81 9.63 0.13 Allowed 'General case' 0 C--O 1.249 1.067 0 CA-C-O 118.15 -0.929 . . . . 0.0 110.903 179.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.226 0 O-C-N 123.579 0.55 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.458 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.1 m-20 . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 120.715 0.293 . . . . 0.0 111.12 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.803 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.18 175.76 5.64 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 116.265 -0.425 . . . . 0.0 111.26 -179.829 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -53.3 -39.9 64.35 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.002 -0.545 . . . . 0.0 111.442 -179.764 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.803 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 36.8 p90 -68.58 -29.64 68.22 Favored 'General case' 0 C--N 1.326 -0.44 0 CA-C-O 120.964 0.411 . . . . 0.0 110.701 -179.952 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.445 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.9 OUTLIER -82.28 -38.78 23.9 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.183 -179.923 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.458 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 64.2 m-70 -65.3 -40.83 94.29 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-O 121.051 0.453 . . . . 0.0 110.461 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 62.1 m-70 -98.64 147.1 25.16 Favored 'General case' 0 C--N 1.326 -0.427 0 CA-C-N 115.687 -0.688 . . . . 0.0 111.032 -179.584 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -148.82 80.07 1.43 Allowed 'General case' 0 C--N 1.328 -0.346 0 CA-C-N 116.014 -0.539 . . . . 0.0 110.782 179.83 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -145.95 98.92 0.2 Allowed Glycine 0 N--CA 1.45 -0.431 0 C-N-CA 120.793 -0.718 . . . . 0.0 112.492 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 96.6 m-85 -83.3 175.19 10.08 Favored 'General case' 0 C--O 1.249 1.039 0 CA-C-O 118.204 -0.903 . . . . 0.0 110.961 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.202 0 O-C-N 123.613 0.571 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.528 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 90.5 m-20 . . . . . 0 N--CA 1.486 1.371 0 CA-C-O 120.865 0.364 . . . . 0.0 111.338 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.784 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.7 178.17 4.38 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.15 -0.477 . . . . 0.0 111.245 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.449 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 1.0 OUTLIER -49.52 -37.78 28.03 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.921 -0.582 . . . . 0.0 111.571 -179.711 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.784 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.6 p90 -70.08 -30.2 67.37 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-O 120.798 0.332 . . . . 0.0 110.628 -179.838 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.528 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 27.0 mmt180 -72.71 -45.1 60.52 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 121.284 0.564 . . . . 0.0 110.221 179.059 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 71.2 m-70 -71.39 -41.19 69.96 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.283 -0.871 . . . . 0.0 111.004 -179.789 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . 0.449 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 29.4 m-70 -94.84 169.06 10.41 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.906 -179.685 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.1 t -104.74 131.02 52.69 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.176 -0.465 . . . . 0.0 111.007 -179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 101.14 147.93 21.16 Favored Glycine 0 N--CA 1.451 -0.35 0 C-N-CA 120.814 -0.708 . . . . 0.0 112.511 179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.3 p90 -111.28 135.22 52.13 Favored 'General case' 0 C--O 1.249 1.058 0 CA-C-O 118.175 -0.917 . . . . 0.0 110.903 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.205 0 O-C-N 123.572 0.545 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.422 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.6 m-20 . . . . . 0 N--CA 1.487 1.375 0 CA-C-O 120.871 0.367 . . . . 0.0 111.243 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.631 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -120.51 177.34 5.09 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.998 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 5.0 tp10 -52.76 -27.9 19.91 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.091 -0.504 . . . . 0.0 111.211 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.631 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 14.7 p90 -80.34 -28.35 38.14 Favored 'General case' 0 C--N 1.329 -0.322 0 CA-C-N 116.473 -0.33 . . . . 0.0 111.071 -179.902 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 29.0 tpt180 -82.72 -39.61 21.7 Favored 'General case' 0 C--N 1.329 -0.286 0 CA-C-N 116.445 -0.343 . . . . 0.0 111.037 -179.777 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 83.6 m-70 -66.48 -41.67 88.63 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.116 0.484 . . . . 0.0 110.516 -179.865 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 -94.88 128.59 41.75 Favored 'General case' 0 C--N 1.326 -0.456 0 CA-C-N 115.635 -0.712 . . . . 0.0 110.81 -179.781 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 53.0 m -127.62 149.9 49.97 Favored 'General case' 0 C--N 1.329 -0.308 0 CA-C-N 116.225 -0.443 . . . . 0.0 111.018 -179.893 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 144.99 -102.65 0.27 Allowed Glycine 0 N--CA 1.451 -0.327 0 C-N-CA 120.77 -0.728 . . . . 0.0 112.449 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 87.4 m-85 -70.93 153.34 42.76 Favored 'General case' 0 C--O 1.249 1.062 0 CA-C-O 118.155 -0.926 . . . . 0.0 110.992 179.909 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.214 0 O-C-N 123.522 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.514 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.0 m-20 . . . . . 0 N--CA 1.486 1.373 0 CA-C-O 120.682 0.277 . . . . 0.0 111.284 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.07 -179.52 3.67 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.256 -0.429 . . . . 0.0 111.242 -179.851 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.4 tp10 -53.12 -37.06 61.43 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 115.773 -0.649 . . . . 0.0 111.216 -179.822 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.5 p90 -70.14 -30.05 67.13 Favored 'General case' 0 C--N 1.326 -0.437 0 CA-C-O 120.831 0.348 . . . . 0.0 110.856 179.892 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.514 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 21.8 mmt85 -75.48 -44.16 45.45 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.194 0.521 . . . . 0.0 110.522 179.056 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 70.2 m-70 -67.07 -40.06 86.98 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.483 -0.78 . . . . 0.0 110.788 -179.695 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -93.51 105.4 17.46 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 115.839 -0.619 . . . . 0.0 111.297 -179.255 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -168.55 139.9 2.65 Favored 'General case' 0 C--N 1.328 -0.339 0 CA-C-N 115.997 -0.547 . . . . 0.0 110.829 179.721 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 152.63 -171.1 31.79 Favored Glycine 0 N--CA 1.451 -0.337 0 C-N-CA 120.652 -0.785 . . . . 0.0 112.637 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . 0.555 ' CD2' ' N ' ' B' ' 11' ' ' NH2 . 54.9 p90 -75.68 -54.44 6.97 Favored 'General case' 0 C--O 1.248 0.992 0 CA-C-O 118.219 -0.896 . . . . 0.0 110.9 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . 0.555 ' N ' ' CD2' ' B' ' 10' ' ' TYR . . . . . . . . 0 C--N 1.332 -0.165 0 O-C-N 123.623 0.577 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.474 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 82.5 m-20 . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.681 0.276 . . . . 0.0 111.087 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.825 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.32 178.77 4.41 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.26 -0.427 . . . . 0.0 110.986 -179.918 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 3.3 tp10 -52.34 -39.51 60.77 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 116.117 -0.492 . . . . 0.0 111.056 -179.873 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.825 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 38.3 p90 -67.94 -34.08 75.9 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 116.257 -0.429 . . . . 0.0 110.436 179.554 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.432 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 2.9 ttt180 -75.3 -41.41 57.06 Favored 'General case' 0 C--N 1.327 -0.375 0 CA-C-N 115.751 -0.658 . . . . 0.0 110.69 179.881 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.474 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 86.2 m-70 -70.3 -45.49 66.19 Favored 'General case' 0 C--N 1.329 -0.318 0 CA-C-N 116.048 -0.524 . . . . 0.0 110.635 179.804 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 70.0 m-70 -91.53 154.52 19.04 Favored 'General case' 0 C--N 1.325 -0.497 0 CA-C-N 115.603 -0.726 . . . . 0.0 111.161 -179.199 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 80.5 p -136.13 159.07 42.85 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 115.936 -0.575 . . . . 0.0 110.748 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 62.47 -139.52 45.63 Favored Glycine 0 N--CA 1.452 -0.286 0 C-N-CA 120.66 -0.781 . . . . 0.0 112.501 -179.877 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -98.46 127.73 44.52 Favored 'General case' 0 C--O 1.249 1.065 0 CA-C-O 118.21 -0.9 . . . . 0.0 110.943 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.183 0 O-C-N 123.537 0.523 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.476 ' HB2' ' CE1' ' B' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.487 1.376 0 CA-C-O 120.865 0.364 . . . . 0.0 111.162 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.758 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -117.18 171.8 7.71 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.25 -0.432 . . . . 0.0 110.702 179.698 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.6 tp10 -49.29 -35.65 18.56 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 116.305 -0.407 . . . . 0.0 111.016 -179.761 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.758 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 19.6 p90 -71.19 -31.96 68.27 Favored 'General case' 0 C--N 1.327 -0.397 0 CA-C-N 116.197 -0.456 . . . . 0.0 110.764 179.72 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.421 ' N ' ' CD1' ' B' ' 4' ' ' PHE . 0.1 OUTLIER -75.42 -42.38 53.71 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 116.146 -0.479 . . . . 0.0 110.525 179.827 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.476 ' CE1' ' HB2' ' B' ' 1' ' ' ASP . 78.2 m-70 -70.03 -41.42 74.3 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 115.951 -0.568 . . . . 0.0 110.608 179.686 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 33.1 m-70 -92.06 156.26 17.51 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.624 -0.717 . . . . 0.0 110.798 -179.769 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 8.2 t -95.8 122.39 38.54 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.241 -0.436 . . . . 0.0 110.916 -179.828 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -168.09 101.75 0.18 Allowed Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.515 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 54.4 p90 -78.64 -34.39 46.5 Favored 'General case' 0 C--O 1.249 1.054 0 CA-C-O 118.244 -0.884 . . . . 0.0 110.86 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.199 0 O-C-N 123.522 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.443 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 73.1 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.796 0.331 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.495 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.68 -178.03 3.53 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.204 -0.453 . . . . 0.0 111.079 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.8 tp10 -54.47 -30.35 52.81 Favored 'General case' 0 C--N 1.326 -0.435 0 CA-C-N 115.907 -0.588 . . . . 0.0 111.168 -179.767 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.495 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 25.0 p90 -78.45 -27.39 46.41 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-O 120.799 0.333 . . . . 0.0 110.923 179.888 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.41 HH11 ' HD2' ' A' ' 5' ' ' ARG . 1.2 ttm180 -82.51 -40.0 21.65 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 116.288 -0.415 . . . . 0.0 111.274 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 87.8 m-70 -68.49 -40.02 81.09 Favored 'General case' 0 C--N 1.329 -0.289 0 CA-C-N 116.231 -0.44 . . . . 0.0 110.666 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.5 m-70 -95.17 118.22 31.59 Favored 'General case' 0 C--N 1.324 -0.53 0 CA-C-N 115.676 -0.693 . . . . 0.0 110.85 -179.653 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.2 m -111.77 148.14 34.16 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.151 -0.477 . . . . 0.0 110.891 -179.828 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.415 ' O ' ' N ' ' A' ' 11' ' ' NH2 . . . 117.85 39.63 0.75 Allowed Glycine 0 N--CA 1.451 -0.344 0 C-N-CA 120.784 -0.722 . . . . 0.0 112.364 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 6.1 m-85 58.07 -82.11 0.02 OUTLIER 'General case' 0 C--O 1.248 1.016 0 CA-C-O 118.235 -0.888 . . . . 0.0 110.952 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . 0.415 ' N ' ' O ' ' A' ' 9' ' ' GLY . . . . . . . . 0 C--N 1.332 -0.187 0 O-C-N 123.521 0.513 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.559 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 84.4 m-20 . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 120.792 0.329 . . . . 0.0 111.29 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.819 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -112.22 178.89 4.16 Favored 'General case' 0 C--N 1.329 -0.312 0 CA-C-N 116.212 -0.449 . . . . 0.0 111.272 -179.918 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -52.41 -36.95 55.4 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 115.804 -0.634 . . . . 0.0 111.258 -179.818 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.819 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 50.1 p90 -69.98 -30.1 67.36 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-O 120.79 0.329 . . . . 0.0 110.56 179.886 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.559 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 39.2 mmt180 -73.26 -44.44 59.32 Favored 'General case' 0 C--N 1.33 -0.263 0 CA-C-O 121.307 0.575 . . . . 0.0 110.058 179.103 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.463 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 55.3 m-70 -71.03 -40.54 71.66 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 115.289 -0.869 . . . . 0.0 110.936 -179.88 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 37.6 m-70 -90.91 140.77 29.51 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 115.853 -0.612 . . . . 0.0 111.053 -179.595 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 45.3 t -104.37 120.08 40.4 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.135 -0.484 . . . . 0.0 110.839 179.909 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -125.21 19.43 6.8 Favored Glycine 0 N--CA 1.451 -0.322 0 C-N-CA 120.743 -0.741 . . . . 0.0 112.735 179.87 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 92.2 m-85 -84.41 -70.48 0.57 Allowed 'General case' 0 C--O 1.249 1.054 0 CA-C-O 118.264 -0.874 . . . . 0.0 110.877 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 CA-C-N 118.271 0.487 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.465 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.0 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.856 0.36 . . . . 0.0 111.155 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.633 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -122.8 179.95 4.45 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-N 116.067 -0.515 . . . . 0.0 110.859 179.819 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.413 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 5.6 tp10 -53.8 -36.49 62.5 Favored 'General case' 0 C--N 1.327 -0.4 0 CA-C-N 116.072 -0.513 . . . . 0.0 111.255 -179.759 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.633 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 21.5 p90 -70.02 -30.37 67.66 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-O 120.862 0.363 . . . . 0.0 111.082 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 1.8 tpp85 -83.96 -38.13 21.39 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.294 -0.412 . . . . 0.0 111.326 -179.893 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.465 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.7 m-70 -68.83 -45.32 71.45 Favored 'General case' 0 C--N 1.33 -0.262 0 CA-C-O 121.065 0.46 . . . . 0.0 110.683 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.413 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 56.9 m-70 -87.67 140.74 29.21 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-N 115.647 -0.706 . . . . 0.0 111.06 -179.481 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 30.5 t -119.2 130.05 55.29 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.974 -179.939 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 76.18 170.05 29.64 Favored Glycine 0 N--CA 1.451 -0.306 0 C-N-CA 120.795 -0.717 . . . . 0.0 112.533 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -152.86 -172.56 4.28 Favored 'General case' 0 C--O 1.248 0.99 0 CA-C-O 118.185 -0.912 . . . . 0.0 110.872 179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.19 0 O-C-N 123.611 0.569 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.543 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.747 0.308 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.632 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -116.81 -179.16 3.61 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.318 -179.891 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.3 tp10 -51.72 -38.56 55.79 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.525 -179.611 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.632 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 45.6 p90 -70.03 -29.41 66.44 Favored 'General case' 0 C--N 1.326 -0.436 0 CA-C-O 120.839 0.352 . . . . 0.0 110.638 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.543 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 50.9 mmm-85 -76.08 -43.81 41.79 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 121.109 0.48 . . . . 0.0 110.294 179.11 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 60.9 m-70 -68.63 -39.98 80.52 Favored 'General case' 0 C--N 1.327 -0.384 0 CA-C-N 115.444 -0.798 . . . . 0.0 110.678 -179.765 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 43.1 m-70 -95.21 126.7 40.71 Favored 'General case' 0 C--N 1.326 -0.422 0 CA-C-N 115.777 -0.647 . . . . 0.0 110.948 -179.652 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 9.5 t -79.96 139.99 36.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 116.245 -0.434 . . . . 0.0 110.952 -179.879 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -80.4 -173.47 46.45 Favored Glycine 0 N--CA 1.451 -0.352 0 C-N-CA 120.812 -0.709 . . . . 0.0 112.462 -179.912 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 89.6 m-85 -69.13 -165.78 0.08 Allowed 'General case' 0 C--O 1.25 1.108 0 CA-C-O 118.279 -0.867 . . . . 0.0 110.903 -179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 CA-C-N 118.287 0.494 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.463 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 65.7 m-20 . . . . . 0 N--CA 1.486 1.37 0 CA-C-O 120.797 0.332 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.762 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.97 178.0 4.77 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.234 -0.439 . . . . 0.0 110.96 179.834 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 6.3 tp10 -51.95 -27.57 13.67 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 116.031 -0.531 . . . . 0.0 111.065 -179.919 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.762 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 39.9 p90 -82.71 -25.92 32.51 Favored 'General case' 0 C--N 1.327 -0.39 0 CA-C-N 116.53 -0.305 . . . . 0.0 110.84 179.677 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -82.34 -40.39 21.46 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.381 -0.372 . . . . 0.0 111.143 -179.867 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.463 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 84.2 m-70 -67.92 -40.32 83.39 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 116.185 -0.461 . . . . 0.0 110.622 -179.915 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.9 m-70 -97.03 112.33 24.15 Favored 'General case' 0 C--N 1.326 -0.415 0 CA-C-N 115.726 -0.67 . . . . 0.0 110.704 -179.751 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 5.9 m -107.88 20.12 19.17 Favored 'General case' 0 C--N 1.33 -0.282 0 CA-C-N 116.177 -0.465 . . . . 0.0 111.163 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -83.63 -160.46 30.16 Favored Glycine 0 N--CA 1.45 -0.4 0 C-N-CA 120.786 -0.721 . . . . 0.0 112.479 179.948 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 17.0 m-85 -55.06 -28.08 49.57 Favored 'General case' 0 C--O 1.248 0.995 0 CA-C-O 118.326 -0.845 . . . . 0.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 O-C-N 123.469 0.481 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.533 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 91.6 m-20 . . . . . 0 N--CA 1.487 1.413 0 CA-C-O 120.831 0.348 . . . . 0.0 111.211 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.826 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -110.41 -176.41 2.98 Favored 'General case' 0 C--N 1.33 -0.275 0 CA-C-N 116.208 -0.451 . . . . 0.0 111.26 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 5.2 tp10 -54.45 -37.73 65.53 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.772 -0.649 . . . . 0.0 111.096 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.826 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 54.4 p90 -70.0 -30.05 67.27 Favored 'General case' 0 C--N 1.327 -0.372 0 CA-C-O 120.933 0.397 . . . . 0.0 110.377 179.765 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.533 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 11.0 mmt180 -74.68 -43.9 52.92 Favored 'General case' 0 C--N 1.331 -0.224 0 CA-C-O 121.196 0.522 . . . . 0.0 110.239 179.174 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.44 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -67.18 -39.95 86.49 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 115.502 -0.772 . . . . 0.0 110.664 -179.792 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 41.9 m-70 -99.96 118.43 36.36 Favored 'General case' 0 C--N 1.327 -0.391 0 CA-C-N 115.7 -0.682 . . . . 0.0 110.943 -179.64 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -158.99 151.14 21.17 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.22 -0.445 . . . . 0.0 110.958 -179.906 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -174.87 167.17 39.25 Favored Glycine 0 N--CA 1.45 -0.42 0 C-N-CA 120.781 -0.723 . . . . 0.0 112.542 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 33.9 p90 -126.49 -44.53 1.69 Allowed 'General case' 0 C--O 1.249 1.064 0 CA-C-O 118.238 -0.887 . . . . 0.0 110.978 179.914 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 O-C-N 123.507 0.505 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.345 0 CA-C-O 120.749 0.309 . . . . 0.0 111.179 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.778 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.76 176.86 4.99 Favored 'General case' 0 C--N 1.327 -0.374 0 CA-C-N 116.209 -0.45 . . . . 0.0 110.744 179.785 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.23 -37.23 54.51 Favored 'General case' 0 C--N 1.328 -0.331 0 CA-C-N 116.162 -0.472 . . . . 0.0 110.966 -179.811 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.778 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 24.5 p90 -70.0 -32.81 71.17 Favored 'General case' 0 C--N 1.325 -0.481 0 CA-C-N 116.356 -0.384 . . . . 0.0 110.715 179.809 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.431 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 18.3 tpt180 -77.0 -40.02 48.19 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.082 -0.508 . . . . 0.0 111.109 -179.803 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.45 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.4 m-70 -69.0 -44.12 73.48 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.051 -0.522 . . . . 0.0 110.779 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 61.9 m-70 -96.64 156.33 16.39 Favored 'General case' 0 C--N 1.327 -0.412 0 CA-C-N 115.523 -0.762 . . . . 0.0 110.976 -179.525 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 79.5 p -123.05 155.92 35.92 Favored 'General case' 0 C--N 1.328 -0.367 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.898 -179.878 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 140.12 63.1 0.04 OUTLIER Glycine 0 N--CA 1.451 -0.316 0 C-N-CA 120.738 -0.744 . . . . 0.0 112.513 -179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.1 OUTLIER -97.99 173.99 6.78 Favored 'General case' 0 C--O 1.25 1.095 0 CA-C-O 118.224 -0.893 . . . . 0.0 110.994 179.895 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.194 0 O-C-N 123.505 0.503 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.507 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.487 1.424 0 CA-C-O 120.664 0.268 . . . . 0.0 110.977 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.817 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.55 173.19 6.54 Favored 'General case' 0 C--N 1.328 -0.358 0 CA-C-N 116.358 -0.383 . . . . 0.0 110.812 179.894 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.9 -38.02 54.64 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.421 -179.602 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.817 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 39.6 p90 -70.03 -30.92 68.33 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-O 120.89 0.376 . . . . 0.0 110.605 -179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.507 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 96.8 mtt180 -75.39 -42.13 54.58 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 116.198 -0.456 . . . . 0.0 110.433 179.503 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.2 m-70 -68.19 -40.9 82.11 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 115.828 -0.624 . . . . 0.0 110.238 179.645 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.6 m-70 -98.33 175.89 5.89 Favored 'General case' 0 C--N 1.328 -0.356 0 CA-C-N 115.499 -0.773 . . . . 0.0 111.029 -179.556 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 67.7 m -107.12 129.92 54.76 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 116.087 -0.506 . . . . 0.0 110.747 179.855 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 169.75 -164.53 37.97 Favored Glycine 0 N--CA 1.452 -0.245 0 C-N-CA 120.584 -0.817 . . . . 0.0 112.482 -179.859 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -110.35 -53.87 2.64 Favored 'General case' 0 C--O 1.247 0.957 0 CA-C-O 118.28 -0.867 . . . . 0.0 110.974 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.185 0 O-C-N 123.568 0.542 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.432 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.6 m-20 . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.775 0.321 . . . . 0.0 111.13 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.849 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -123.44 173.78 7.79 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 116.269 -0.423 . . . . 0.0 110.79 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.402 ' HG3' ' CD2' ' A' ' 7' ' ' HIS . 1.2 tp10 -48.13 -38.07 17.0 Favored 'General case' 0 C--N 1.329 -0.292 0 CA-C-N 116.263 -0.426 . . . . 0.0 111.145 -179.829 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.849 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 42.8 p90 -69.99 -32.34 70.49 Favored 'General case' 0 C--N 1.327 -0.386 0 CA-C-N 116.243 -0.435 . . . . 0.0 110.624 179.796 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -78.85 -39.95 33.96 Favored 'General case' 0 C--N 1.328 -0.33 0 CA-C-N 116.163 -0.471 . . . . 0.0 110.881 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.432 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 79.4 m-70 -68.0 -44.16 77.23 Favored 'General case' 0 C--N 1.329 -0.314 0 CA-C-N 116.054 -0.521 . . . . 0.0 110.709 -179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.402 ' CD2' ' HG3' ' A' ' 3' ' ' GLU . 68.6 m-70 -92.91 136.41 33.28 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.622 -0.717 . . . . 0.0 111.081 -179.503 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 38.9 t -119.79 138.82 53.12 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 116.01 -0.541 . . . . 0.0 110.854 -179.906 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 117.11 159.94 11.65 Favored Glycine 0 N--CA 1.453 -0.209 0 C-N-CA 120.808 -0.711 . . . . 0.0 112.408 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 86.6 m-85 -110.92 164.39 12.84 Favored 'General case' 0 C--O 1.25 1.091 0 CA-C-O 118.283 -0.865 . . . . 0.0 111.033 -179.884 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.189 0 CA-C-N 118.268 0.485 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.583 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 82.1 m-20 . . . . . 0 N--CA 1.486 1.354 0 CA-C-O 120.744 0.307 . . . . 0.0 111.266 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.812 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.63 177.97 4.45 Favored 'General case' 0 C--N 1.329 -0.319 0 CA-C-O 120.99 0.424 . . . . 0.0 111.496 -179.797 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 1.8 tp10 -53.69 -38.27 64.04 Favored 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.851 -0.613 . . . . 0.0 111.414 -179.76 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.812 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 38.9 p90 -69.94 -29.33 66.45 Favored 'General case' 0 C--N 1.326 -0.45 0 CA-C-O 120.777 0.322 . . . . 0.0 110.582 179.862 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.583 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 15.5 mmm-85 -77.58 -42.41 35.31 Favored 'General case' 0 C--N 1.328 -0.365 0 CA-C-N 116.227 -0.442 . . . . 0.0 110.377 179.224 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 64.3 m-70 -65.94 -40.71 91.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 115.819 -0.628 . . . . 0.0 110.518 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 52.2 m-70 -98.38 160.33 14.36 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 115.633 -0.712 . . . . 0.0 110.926 -179.711 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 75.1 m -130.05 139.45 50.99 Favored 'General case' 0 C--N 1.328 -0.336 0 CA-C-N 116.013 -0.54 . . . . 0.0 110.696 179.765 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -139.09 160.32 25.78 Favored Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.65 -0.786 . . . . 0.0 112.507 -179.918 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 93.5 m-85 -90.14 -26.29 20.25 Favored 'General case' 0 C--O 1.248 1.025 0 CA-C-O 118.268 -0.872 . . . . 0.0 110.884 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.176 0 CA-C-N 118.273 0.488 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.44 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 96.4 m-20 . . . . . 0 N--CA 1.487 1.377 0 CA-C-O 120.898 0.38 . . . . 0.0 111.222 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.537 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.41 176.66 5.24 Favored 'General case' 0 C--N 1.33 -0.241 0 CA-C-N 116.099 -0.501 . . . . 0.0 110.898 179.786 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.5 tp10 -51.9 -38.32 55.8 Favored 'General case' 0 C--N 1.329 -0.326 0 CA-C-N 116.097 -0.501 . . . . 0.0 111.635 -179.488 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.537 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 29.9 p90 -69.8 -33.09 71.89 Favored 'General case' 0 C--N 1.327 -0.394 0 CA-C-O 121.0 0.429 . . . . 0.0 110.705 -179.813 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 7.0 tpt180 -76.53 -40.0 51.26 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.989 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 78.5 m-70 -67.01 -43.07 83.82 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-O 121.106 0.479 . . . . 0.0 110.568 179.881 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 64.7 m-70 -94.13 124.28 38.05 Favored 'General case' 0 C--N 1.325 -0.468 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.813 -179.678 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 48.4 t -83.54 131.45 34.99 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 116.177 -0.465 . . . . 0.0 110.984 -179.882 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 170.27 -174.23 44.3 Favored Glycine 0 N--CA 1.449 -0.433 0 C-N-CA 120.781 -0.723 . . . . 0.0 112.471 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 53.2 p90 -83.57 -8.65 59.28 Favored 'General case' 0 C--O 1.25 1.112 0 CA-C-O 118.191 -0.909 . . . . 0.0 110.896 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.173 0 O-C-N 123.529 0.518 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.597 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.337 0 CA-C-O 120.754 0.311 . . . . 0.0 111.202 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.728 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -113.38 176.75 4.89 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-O 121.028 0.442 . . . . 0.0 111.363 -179.732 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.449 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 0.8 OUTLIER -52.22 -32.08 34.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.701 -0.681 . . . . 0.0 111.362 179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.728 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.7 p90 -76.16 -26.18 56.01 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.538 -0.301 . . . . 0.0 111.014 -179.936 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.597 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 25.3 mmm180 -78.55 -42.96 27.86 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 121.093 0.473 . . . . 0.0 110.713 179.444 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.466 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.1 m-70 -70.55 -44.71 66.89 Favored 'General case' 0 C--N 1.329 -0.309 0 CA-C-N 115.776 -0.647 . . . . 0.0 110.858 -179.702 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . 0.449 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 35.3 m-70 -81.47 -11.13 59.32 Favored 'General case' 0 C--N 1.325 -0.459 0 CA-C-N 115.732 -0.667 . . . . 0.0 111.532 -179.691 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 57.84 40.04 26.36 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-O 120.914 0.388 . . . . 0.0 110.739 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.87 154.62 50.99 Favored Glycine 0 N--CA 1.451 -0.334 0 C-N-CA 120.773 -0.727 . . . . 0.0 112.55 -179.921 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 74.6 m-85 -90.46 145.71 24.7 Favored 'General case' 0 C--O 1.25 1.093 0 CA-C-O 118.183 -0.913 . . . . 0.0 110.962 -179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.181 0 O-C-N 123.517 0.51 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.46 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 39.1 m-20 . . . . . 0 N--CA 1.486 1.366 0 CA-C-O 120.809 0.337 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.718 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.22 -179.73 3.86 Favored 'General case' 0 C--N 1.329 -0.296 0 CA-C-N 116.207 -0.452 . . . . 0.0 111.084 179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.9 tp10 -53.43 -29.68 36.54 Favored 'General case' 0 C--N 1.328 -0.361 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.166 -179.804 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.718 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 44.4 p90 -81.11 -25.25 37.11 Favored 'General case' 0 C--N 1.327 -0.392 0 CA-C-N 116.558 -0.292 . . . . 0.0 110.779 179.711 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.41 ' HB3' ' HB3' ' A' ' 1' ' ' ASP . 0.1 OUTLIER -82.1 -40.52 21.82 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 116.27 -0.423 . . . . 0.0 111.07 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 88.1 m-70 -69.52 -41.45 76.01 Favored 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.165 -0.47 . . . . 0.0 110.737 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 66.0 m-70 -92.87 134.29 35.23 Favored 'General case' 0 C--N 1.325 -0.494 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.976 -179.604 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 57.6 m -119.41 131.8 55.72 Favored 'General case' 0 C--N 1.329 -0.321 0 CA-C-N 116.153 -0.476 . . . . 0.0 110.954 -179.872 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 179.4 179.34 48.73 Favored Glycine 0 N--CA 1.45 -0.371 0 C-N-CA 120.765 -0.731 . . . . 0.0 112.433 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 7.9 m-85 -112.07 147.98 34.87 Favored 'General case' 0 C--O 1.249 1.042 0 CA-C-O 118.23 -0.89 . . . . 0.0 110.947 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.333 -0.151 0 O-C-N 123.523 0.514 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.513 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 96.1 m-20 . . . . . 0 N--CA 1.486 1.363 0 CA-C-O 120.831 0.348 . . . . 0.0 111.175 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.798 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -115.0 176.69 4.95 Favored 'General case' 0 C--N 1.33 -0.277 0 CA-C-N 116.083 -0.508 . . . . 0.0 111.237 -179.849 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -52.29 -37.6 56.05 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 115.901 -0.591 . . . . 0.0 111.434 -179.761 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.798 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 40.5 p90 -70.04 -30.44 67.72 Favored 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 120.867 0.365 . . . . 0.0 110.477 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.513 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 18.6 mmt85 -74.51 -44.13 52.72 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-O 121.231 0.539 . . . . 0.0 110.29 179.112 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.467 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 67.0 m-70 -68.72 -40.14 80.08 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.399 -0.819 . . . . 0.0 110.69 -179.906 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.9 m-70 -91.44 138.33 31.66 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.731 -0.668 . . . . 0.0 110.92 -179.72 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 28.3 t -105.56 138.35 41.9 Favored 'General case' 0 C--N 1.329 -0.32 0 CA-C-N 116.194 -0.457 . . . . 0.0 111.065 -179.909 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -87.55 -175.49 48.51 Favored Glycine 0 N--CA 1.45 -0.382 0 C-N-CA 120.826 -0.702 . . . . 0.0 112.466 -179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 30.2 m-85 -69.44 125.62 27.27 Favored 'General case' 0 C--O 1.25 1.081 0 CA-C-O 118.217 -0.896 . . . . 0.0 110.952 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.21 0 O-C-N 123.511 0.507 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.461 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.9 m-20 . . . . . 0 N--CA 1.486 1.329 0 CA-C-O 120.862 0.363 . . . . 0.0 111.158 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.665 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -116.77 178.02 4.49 Favored 'General case' 0 C--N 1.328 -0.364 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.924 179.855 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -54.23 -29.2 45.6 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.99 -179.926 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.665 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.0 p90 -78.84 -26.24 44.12 Favored 'General case' 0 C--N 1.328 -0.366 0 CA-C-N 116.456 -0.338 . . . . 0.0 111.068 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 30.8 tpt180 -83.64 -39.27 20.46 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.324 -0.398 . . . . 0.0 111.124 -179.724 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 85.1 m-70 -69.12 -40.99 77.98 Favored 'General case' 0 C--N 1.329 -0.285 0 CA-C-O 121.027 0.441 . . . . 0.0 110.928 -179.736 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 63.2 m-70 -95.19 102.42 14.23 Favored 'General case' 0 C--N 1.325 -0.489 0 CA-C-N 115.774 -0.648 . . . . 0.0 111.051 -179.339 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 25.1 t -155.52 143.01 19.54 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.987 -0.551 . . . . 0.0 110.728 179.804 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -144.88 161.71 28.08 Favored Glycine 0 N--CA 1.451 -0.319 0 C-N-CA 120.621 -0.8 . . . . 0.0 112.651 -179.939 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 89.4 m-85 -89.87 -19.26 24.82 Favored 'General case' 0 C--O 1.249 1.074 0 CA-C-O 118.232 -0.89 . . . . 0.0 110.911 179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.205 0 O-C-N 123.508 0.505 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.52 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 95.5 m-20 . . . . . 0 N--CA 1.486 1.346 0 CA-C-O 120.747 0.308 . . . . 0.0 111.102 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.816 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -114.15 178.54 4.24 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.958 0.408 . . . . 0.0 111.237 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.0 tp10 -52.14 -33.4 39.97 Favored 'General case' 0 C--N 1.328 -0.335 0 CA-C-N 115.833 -0.621 . . . . 0.0 111.163 -179.902 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.816 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.0 p90 -74.54 -28.14 60.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-O 120.759 0.314 . . . . 0.0 110.867 179.696 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.52 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 19.9 mmt85 -76.1 -44.02 40.64 Favored 'General case' 0 C--N 1.331 -0.215 0 CA-C-O 121.221 0.534 . . . . 0.0 110.382 179.073 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 69.6 m-70 -68.84 -40.06 79.6 Favored 'General case' 0 C--N 1.326 -0.429 0 CA-C-N 115.388 -0.824 . . . . 0.0 110.682 -179.74 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 47.8 m-70 -98.15 135.95 39.06 Favored 'General case' 0 C--N 1.327 -0.382 0 CA-C-N 115.863 -0.608 . . . . 0.0 110.891 -179.723 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 47.5 t -100.02 119.95 39.07 Favored 'General case' 0 C--N 1.328 -0.343 0 CA-C-N 116.319 -0.401 . . . . 0.0 110.893 -179.899 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . -164.2 110.15 0.41 Allowed Glycine 0 N--CA 1.451 -0.305 0 C-N-CA 120.788 -0.72 . . . . 0.0 112.438 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . 0.563 ' CD2' ' N ' ' B' ' 11' ' ' NH2 . 49.9 p90 -125.51 -60.72 1.31 Allowed 'General case' 0 C--O 1.249 1.069 0 CA-C-O 118.211 -0.899 . . . . 0.0 110.866 -179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . 0.563 ' N ' ' CD2' ' B' ' 10' ' ' TYR . . . . . . . . 0 C--N 1.332 -0.193 0 O-C-N 123.53 0.519 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 95.7 m-20 . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.923 0.392 . . . . 0.0 111.133 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.838 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -119.61 176.44 5.37 Favored 'General case' 0 C--N 1.331 -0.234 0 CA-C-N 116.167 -0.469 . . . . 0.0 110.808 179.759 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 4.1 tp10 -49.59 -38.05 30.02 Favored 'General case' 0 C--N 1.328 -0.36 0 CA-C-N 116.035 -0.53 . . . . 0.0 111.193 -179.873 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.838 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 41.4 p90 -69.92 -33.28 71.97 Favored 'General case' 0 C--N 1.327 -0.389 0 CA-C-N 116.3 -0.409 . . . . 0.0 111.063 179.948 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 16.0 tpt180 -76.9 -40.0 48.92 Favored 'General case' 0 C--N 1.329 -0.306 0 CA-C-N 116.15 -0.477 . . . . 0.0 110.939 -179.752 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.451 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 77.4 m-70 -68.07 -46.19 71.74 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.003 -0.544 . . . . 0.0 110.564 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 73.1 m-70 -94.18 140.04 30.25 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.559 -0.746 . . . . 0.0 111.102 -179.434 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 3.2 m -105.78 117.09 33.14 Favored 'General case' 0 C--N 1.328 -0.357 0 CA-C-N 115.989 -0.55 . . . . 0.0 110.549 179.572 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 78.1 -158.49 46.18 Favored Glycine 0 N--CA 1.451 -0.362 0 C-N-CA 120.628 -0.796 . . . . 0.0 112.29 -179.675 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 97.6 m-85 -69.68 -40.66 76.24 Favored 'General case' 0 C--O 1.249 1.072 0 CA-C-O 118.22 -0.895 . . . . 0.0 110.833 179.906 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.19 0 O-C-N 123.51 0.506 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.547 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.6 OUTLIER . . . . . 0 N--CA 1.487 1.422 0 CA-C-O 120.857 0.36 . . . . 0.0 110.955 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.876 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -112.61 177.19 4.72 Favored 'General case' 0 C--N 1.329 -0.325 0 CA-C-N 116.221 -0.445 . . . . 0.0 111.415 -179.795 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -52.61 -35.14 53.88 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.544 -179.687 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.876 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 52.7 p90 -69.8 -33.76 72.79 Favored 'General case' 0 C--N 1.328 -0.342 0 CA-C-O 120.851 0.358 . . . . 0.0 110.655 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.547 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 1.2 mtt-85 -74.53 -43.03 57.72 Favored 'General case' 0 C--N 1.329 -0.294 0 CA-C-N 116.21 -0.45 . . . . 0.0 110.409 179.288 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.471 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 88.8 m-70 -65.51 -40.11 92.63 Favored 'General case' 0 C--N 1.326 -0.426 0 CA-C-N 115.762 -0.654 . . . . 0.0 110.162 179.59 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 36.1 m-70 -101.88 97.31 7.69 Favored 'General case' 0 C--N 1.326 -0.416 0 CA-C-N 115.527 -0.761 . . . . 0.0 110.835 -179.828 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 72.1 m -146.48 157.22 43.72 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-N 116.277 -0.419 . . . . 0.0 110.92 179.939 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 131.7 74.54 0.11 Allowed Glycine 0 N--CA 1.451 -0.34 0 C-N-CA 120.65 -0.786 . . . . 0.0 112.546 179.881 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 53.8 p90 -63.59 -22.24 66.79 Favored 'General case' 0 C--O 1.248 1.024 0 CA-C-O 118.289 -0.862 . . . . 0.0 110.901 179.938 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.515 0.51 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.46 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 89.0 m-20 . . . . . 0 N--CA 1.487 1.382 0 CA-C-O 120.82 0.343 . . . . 0.0 111.059 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.756 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -117.4 177.42 4.75 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.262 -0.426 . . . . 0.0 111.054 179.85 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 tp10 -53.05 -35.79 59.89 Favored 'General case' 0 C--N 1.328 -0.326 0 CA-C-N 116.074 -0.512 . . . . 0.0 111.142 -179.754 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.756 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 19.5 p90 -69.91 -33.42 72.16 Favored 'General case' 0 C--N 1.327 -0.399 0 CA-C-O 120.93 0.395 . . . . 0.0 110.686 179.741 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . 0.457 ' N ' ' CD1' ' A' ' 4' ' ' PHE . 15.5 ttm180 -77.3 -40.0 45.95 Favored 'General case' 0 C--N 1.328 -0.329 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.997 179.851 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.46 ' CE1' ' HB2' ' A' ' 1' ' ' ASP . 81.8 m-70 -68.81 -44.35 73.7 Favored 'General case' 0 C--N 1.33 -0.249 0 CA-C-N 116.098 -0.501 . . . . 0.0 110.723 179.813 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -98.71 139.34 34.56 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.604 -0.725 . . . . 0.0 111.208 -179.414 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -123.83 100.41 6.75 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.075 -0.511 . . . . 0.0 110.521 179.728 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . 78.16 -173.11 55.22 Favored Glycine 0 N--CA 1.451 -0.348 0 C-N-CA 120.681 -0.771 . . . . 0.0 112.356 -179.836 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 84.5 m-85 -67.89 128.21 35.68 Favored 'General case' 0 C--O 1.25 1.109 0 CA-C-O 118.163 -0.922 . . . . 0.0 110.886 179.937 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.2 0 O-C-N 123.567 0.542 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.52 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 0.3 OUTLIER . . . . . 0 N--CA 1.488 1.472 0 CA-C-O 120.693 0.283 . . . . 0.0 110.795 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.836 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -115.13 175.01 5.69 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-O 120.882 0.372 . . . . 0.0 111.016 179.853 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 4.5 tp10 -51.68 -37.93 52.8 Favored 'General case' 0 C--N 1.33 -0.28 0 CA-C-N 116.096 -0.502 . . . . 0.0 111.257 -179.649 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.836 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 49.6 p90 -70.03 -30.77 68.14 Favored 'General case' 0 C--N 1.326 -0.454 0 CA-C-N 116.461 -0.336 . . . . 0.0 110.646 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.52 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 37.3 mtp180 -77.34 -40.87 42.61 Favored 'General case' 0 C--N 1.328 -0.341 0 CA-C-N 116.196 -0.456 . . . . 0.0 110.712 179.751 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.453 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 89.5 m-70 -69.74 -39.99 76.44 Favored 'General case' 0 C--N 1.328 -0.334 0 CA-C-O 121.185 0.517 . . . . 0.0 110.279 179.52 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 28.5 m-70 -99.04 120.23 39.13 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.477 -0.783 . . . . 0.0 110.938 -179.516 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 78.2 p -109.34 119.19 38.72 Favored 'General case' 0 C--N 1.328 -0.345 0 CA-C-N 116.174 -0.467 . . . . 0.0 110.73 179.845 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 128.35 -157.77 21.41 Favored Glycine 0 N--CA 1.452 -0.288 0 C-N-CA 120.753 -0.737 . . . . 0.0 112.56 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 92.4 m-85 -80.22 170.36 16.52 Favored 'General case' 0 C--O 1.249 1.066 0 CA-C-O 118.162 -0.923 . . . . 0.0 110.909 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.214 0 O-C-N 123.598 0.561 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.45 ' HB2' ' CE1' ' A' ' 6' ' ' HIS . 95.7 m-20 . . . . . 0 N--CA 1.487 1.396 0 CA-C-O 120.786 0.327 . . . . 0.0 111.205 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.68 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -114.32 176.77 4.9 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.13 -0.486 . . . . 0.0 110.746 179.74 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -52.77 -38.88 61.69 Favored 'General case' 0 C--N 1.327 -0.381 0 CA-C-N 116.18 -0.464 . . . . 0.0 111.23 -179.772 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.68 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 34.5 p90 -69.95 -31.66 69.5 Favored 'General case' 0 C--N 1.326 -0.433 0 CA-C-O 120.959 0.409 . . . . 0.0 110.618 179.898 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 20.2 tpt180 -74.89 -40.44 60.91 Favored 'General case' 0 C--N 1.33 -0.272 0 CA-C-N 115.994 -0.548 . . . . 0.0 110.771 179.911 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.457 ' CD2' ' O ' ' A' ' 2' ' ' ALA . 84.1 m-70 -69.49 -44.73 70.51 Favored 'General case' 0 C--N 1.328 -0.348 0 CA-C-N 116.123 -0.49 . . . . 0.0 110.7 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 69.0 m-70 -93.35 139.57 30.52 Favored 'General case' 0 C--N 1.326 -0.438 0 CA-C-N 115.612 -0.722 . . . . 0.0 111.106 -179.532 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 47.8 t -113.78 121.71 44.89 Favored 'General case' 0 C--N 1.328 -0.349 0 CA-C-N 116.053 -0.521 . . . . 0.0 110.857 179.921 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -109.96 134.71 12.38 Favored Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.771 -0.728 . . . . 0.0 112.525 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 12.0 m-85 57.51 -179.43 0.06 Allowed 'General case' 0 C--O 1.248 1.02 0 CA-C-O 118.262 -0.875 . . . . 0.0 111.029 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.202 0 O-C-N 123.494 0.496 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.559 ' HB3' ' HB2' ' B' ' 5' ' ' ARG . 87.5 m-20 . . . . . 0 N--CA 1.488 1.429 0 CA-C-O 120.811 0.339 . . . . 0.0 111.264 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.821 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -111.96 175.1 5.57 Favored 'General case' 0 C--N 1.329 -0.287 0 CA-C-N 116.198 -0.455 . . . . 0.0 111.281 -179.882 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.407 ' HG3' ' CD2' ' B' ' 7' ' ' HIS . 6.0 tp10 -51.65 -36.35 45.83 Favored 'General case' 0 C--N 1.329 -0.313 0 CA-C-N 116.013 -0.54 . . . . 0.0 111.298 -179.728 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.821 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.3 p90 -70.07 -29.85 66.95 Favored 'General case' 0 C--N 1.327 -0.371 0 CA-C-O 120.911 0.386 . . . . 0.0 110.339 179.844 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.559 ' HB2' ' HB3' ' B' ' 1' ' ' ASP . 22.9 mmm180 -74.03 -44.65 53.68 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-O 121.278 0.561 . . . . 0.0 110.152 179.092 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.47 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 72.9 m-70 -70.3 -40.03 74.48 Favored 'General case' 0 C--N 1.329 -0.316 0 CA-C-N 115.48 -0.782 . . . . 0.0 110.78 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . 0.407 ' CD2' ' HG3' ' B' ' 3' ' ' GLU . 27.6 m-70 -91.89 141.11 29.0 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.723 -0.671 . . . . 0.0 111.208 -179.414 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 54.1 m -77.74 150.67 34.37 Favored 'General case' 0 C--N 1.327 -0.376 0 CA-C-N 116.074 -0.512 . . . . 0.0 110.812 179.699 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 90.11 -142.71 16.6 Favored Glycine 0 N--CA 1.452 -0.269 0 C-N-CA 120.731 -0.747 . . . . 0.0 112.405 -179.914 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 78.1 m-85 -105.16 -82.75 0.52 Allowed 'General case' 0 C--O 1.249 1.053 0 CA-C-O 118.164 -0.922 . . . . 0.0 110.868 -179.826 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.2 0 O-C-N 123.685 0.616 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 78.3 m-20 . . . . . 0 N--CA 1.488 1.445 0 CA-C-O 120.898 0.38 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . 0.783 ' HB3' ' CE2' ' A' ' 4' ' ' PHE . . . -118.82 -178.99 3.68 Favored 'General case' 0 C--N 1.328 -0.327 0 CA-C-N 116.125 -0.489 . . . . 0.0 110.989 179.89 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.7 tp10 -54.35 -36.94 64.36 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 116.208 -0.451 . . . . 0.0 110.799 -179.794 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.783 ' CE2' ' HB3' ' A' ' 2' ' ' ALA . 28.2 p90 -69.68 -31.33 69.32 Favored 'General case' 0 C--N 1.326 -0.428 0 CA-C-N 116.282 -0.417 . . . . 0.0 110.603 179.663 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 2.6 ttm180 -83.41 -38.22 22.22 Favored 'General case' 0 C--N 1.33 -0.271 0 CA-C-N 116.114 -0.494 . . . . 0.0 110.86 179.851 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . 0.422 ' CD2' ' CD2' ' B' ' 6' ' ' HIS . 15.7 m-70 -62.36 -40.02 95.06 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-O 121.122 0.487 . . . . 0.0 110.181 179.689 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 57.9 m-70 -102.75 170.82 7.77 Favored 'General case' 0 C--N 1.328 -0.347 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.815 -179.86 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 47.0 t -119.46 130.99 55.52 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-N 116.116 -0.493 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -168.84 -178.04 40.09 Favored Glycine 0 N--CA 1.451 -0.354 0 C-N-CA 120.716 -0.754 . . . . 0.0 112.424 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 97.7 m-85 -77.22 -24.5 51.26 Favored 'General case' 0 C--O 1.249 1.067 0 CA-C-O 118.175 -0.917 . . . . 0.0 110.842 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.331 -0.197 0 O-C-N 123.561 0.538 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 1' ' ' ASP . . . . . 0.513 ' HB3' ' CB ' ' B' ' 5' ' ' ARG . 7.2 m-20 . . . . . 0 N--CA 1.487 1.411 0 CA-C-O 120.922 0.391 . . . . 0.0 111.259 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 2' ' ' ALA . . . . . 0.799 ' HB3' ' CE2' ' B' ' 4' ' ' PHE . . . -111.65 174.77 5.71 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.946 -0.57 . . . . 0.0 111.277 -179.853 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -53.79 -35.47 61.4 Favored 'General case' 0 C--N 1.329 -0.29 0 CA-C-N 115.865 -0.607 . . . . 0.0 111.54 -179.712 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 4' ' ' PHE . . . . . 0.799 ' CE2' ' HB3' ' B' ' 2' ' ' ALA . 43.2 p90 -70.13 -30.61 67.84 Favored 'General case' 0 C--N 1.328 -0.362 0 CA-C-O 120.713 0.292 . . . . 0.0 110.718 -179.638 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 5' ' ' ARG . . . . . 0.513 ' CB ' ' HB3' ' B' ' 1' ' ' ASP . 7.5 mtt180 -77.88 -41.92 35.12 Favored 'General case' 0 C--N 1.329 -0.295 0 CA-C-O 120.956 0.408 . . . . 0.0 110.608 179.435 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 6' ' ' HIS . . . . . 0.46 ' CD2' ' O ' ' B' ' 2' ' ' ALA . 81.8 m-70 -65.5 -39.93 92.46 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.871 -0.604 . . . . 0.0 110.365 179.729 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 7' ' ' HIS . . . . . . . . . . . . . 42.3 m-70 -97.92 131.19 44.6 Favored 'General case' 0 C--N 1.327 -0.377 0 CA-C-N 115.494 -0.775 . . . . 0.0 111.07 -179.512 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 8' ' ' SER . . . . . . . . . . . . . 35.2 m -79.44 162.65 25.35 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 116.195 -0.457 . . . . 0.0 110.909 179.868 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 9' ' ' GLY . . . . . . . . . . . . . . . 159.98 43.01 0.02 OUTLIER Glycine 0 N--CA 1.451 -0.326 0 C-N-CA 120.845 -0.693 . . . . 0.0 112.557 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 10' ' ' TYR . . . . . . . . . . . . . 50.6 p90 -104.71 -44.02 4.97 Favored 'General case' 0 C--O 1.249 1.055 0 CA-C-O 118.261 -0.875 . . . . 0.0 110.879 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 11' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.332 -0.184 0 CA-C-N 118.353 0.524 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 101' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 102' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_