data_6wpd_residue ############################ # Computer software used # ############################ 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 6wpd _Structure_validation_residue.Date_analyzed 2020-08-28 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 ' 3' ' ' LEU . . . . . . . . . . . . . 71.3 mt . . . . . 0 CA--C 1.518 -0.278 0 CA-C-O 121.108 0.48 . . . . 0.0 110.735 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -62.69 -42.19 99.5 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.935 -179.555 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.58 -41.21 93.12 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.041 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 83.7 mt -63.18 -42.99 98.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 CA-C-N 115.484 -0.78 . . . . 0.0 110.939 -179.49 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.52 -42.82 98.45 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.53 -0.759 . . . . 0.0 111.05 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.62 -41.87 99.26 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.88 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 72.9 mt -63.72 -43.5 98.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.88 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.83 -40.03 95.62 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.65 -0.704 . . . . 0.0 110.927 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 mmtp -62.58 -42.6 99.65 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 115.5 -0.773 . . . . 0.0 111.439 -179.455 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.87 -38.54 91.3 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.538 -0.755 . . . . 0.0 110.319 -179.73 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.48 90.85 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.483 -179.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.525 0.679 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.774 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.9 mp . . . . . 0 N--CA 1.462 0.158 0 CA-C-O 120.753 0.311 . . . . 0.0 111.149 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -62.47 -45.29 93.71 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 116.116 -0.493 . . . . 0.0 111.369 -179.326 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.26 90.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.95 -0.568 . . . . 0.0 111.172 -179.856 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.9 mt -63.2 -43.14 98.64 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.63 0 CA-C-N 115.789 -0.642 . . . . 0.0 111.122 -179.781 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 65.3 mmtt -63.09 -42.61 99.65 Favored 'General case' 0 C--N 1.322 -0.597 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.406 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.41 -43.09 99.65 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.78 -0.646 . . . . 0.0 111.057 -179.854 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 89.8 mt -63.48 -43.62 98.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.273 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.67 -40.1 94.83 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.788 -0.642 . . . . 0.0 111.159 -179.756 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 45.9 tptt -60.38 -44.47 95.61 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.513 -0.767 . . . . 0.0 110.978 -179.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.39 -41.02 96.9 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.969 -179.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.88 -38.6 91.51 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.841 -0.618 . . . . 0.0 111.383 -179.776 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.755 0 N-CA-C 110.847 -0.901 . . . . 0.0 110.847 179.998 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 79.8 mt . . . . . 0 CA--C 1.515 -0.403 0 CA-C-O 121.397 0.618 . . . . 0.0 109.812 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.1 m-20 -62.92 -42.82 99.92 Favored 'General case' 0 C--N 1.316 -0.888 0 CA-C-N 114.934 -1.03 . . . . 0.0 111.135 -179.738 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.16 -41.59 94.53 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.915 -0.584 . . . . 0.0 111.047 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 92.3 mt -63.45 -42.79 97.49 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.972 -179.607 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -62.68 -42.36 99.58 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 115.674 -0.694 . . . . 0.0 111.116 -179.673 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.01 -41.97 99.71 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.791 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.9 mt -63.73 -43.42 98.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.128 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.79 -41.03 98.01 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.188 -179.507 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 tmtm? -60.25 -46.59 89.27 Favored 'General case' 0 C--N 1.32 -0.687 0 CA-C-N 115.419 -0.81 . . . . 0.0 110.301 -179.45 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.73 -40.76 98.2 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.82 -0.627 . . . . 0.0 111.062 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.97 -38.04 89.54 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.76 -0.655 . . . . 0.0 111.237 -179.277 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.524 0.619 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 -179.832 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.9 mp . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.845 0.355 . . . . 0.0 110.493 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -61.63 -50.34 72.95 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.404 -0.817 . . . . 0.0 111.224 -179.225 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.25 -39.58 89.61 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.134 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.2 mt -62.92 -43.82 99.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-O 120.955 0.407 . . . . 0.0 111.252 -178.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.3 mmtt -63.5 -42.99 98.48 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.089 -179.21 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.01 -43.9 98.2 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 115.784 -0.643 . . . . 0.0 111.106 -179.676 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.4 mt -63.63 -43.72 98.26 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.2 -179.377 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.18 -40.05 93.73 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.864 -179.594 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 50.2 tptt -60.65 -44.83 95.96 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-N 115.378 -0.828 . . . . 0.0 110.772 -178.884 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.57 -40.7 96.03 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.919 -179.261 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.49 -37.77 88.7 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.703 -0.68 . . . . 0.0 111.451 -179.281 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.728 0 N-CA-C 110.813 -0.915 . . . . 0.0 110.813 -179.675 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 66.6 mt . . . . . 0 N--CA 1.455 -0.178 0 CA-C-O 121.132 0.491 . . . . 0.0 110.579 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 28.2 t70 -62.72 -42.57 99.72 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.481 -0.782 . . . . 0.0 111.091 -179.823 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.2 -40.79 90.63 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.361 -179.561 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.3 mt -63.21 -42.98 98.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.928 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.59 -42.66 98.25 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.572 -0.74 . . . . 0.0 111.329 -179.775 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.59 -41.73 99.14 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.21 -179.616 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 83.6 mt -63.78 -43.62 97.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.919 -179.673 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.16 -39.55 93.12 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.915 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.8 tptm -60.08 -45.9 91.37 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.003 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.29 -40.62 94.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.131 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.65 -38.84 92.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.284 -179.255 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.7 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.8 mp . . . . . 0 N--CA 1.464 0.255 0 CA-C-O 121.163 0.506 . . . . 0.0 110.754 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . 0.418 ' O ' ' OD2' ' A' ' 4' ' ' ASP . 60.7 t0 -61.98 -38.08 87.2 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.196 -179.395 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.9 -43.08 97.06 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.35 -179.378 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . 0.412 HD13 HG22 ' A' ' 6' ' ' ILE . 93.4 mt -62.85 -43.21 98.7 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.397 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.975 -179.763 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -62.47 -42.69 99.66 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.367 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.88 99.78 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.986 -179.769 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 90.2 mt -63.42 -43.53 98.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.931 -179.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.46 -41.53 98.62 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.123 -179.766 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.3 mmtt -62.31 -43.6 98.46 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.617 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.15 -39.07 92.46 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.898 -179.771 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.02 -38.88 90.34 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.846 -0.615 . . . . 0.0 111.386 -179.485 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.527 0.842 0 N-CA-C 110.894 -0.882 . . . . 0.0 110.894 179.884 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 61.4 tp . . . . . 0 N--CA 1.463 0.183 0 CA-C-O 120.681 0.277 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -64.82 -41.61 95.62 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.938 -178.377 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.13 -41.57 90.32 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.024 -179.443 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.7 mt -62.3 -43.47 98.07 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.897 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -60.88 -41.7 96.53 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.178 -179.557 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.65 -44.15 96.75 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.948 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 34.0 mm -63.11 -43.63 99.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.945 -179.453 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.75 95.33 Favored 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 115.649 -0.705 . . . . 0.0 111.091 -179.601 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.9 mmtt -60.44 -43.41 96.86 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.744 -0.662 . . . . 0.0 111.497 -179.367 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.42 -40.93 93.95 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.897 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.82 -39.9 95.75 Favored 'General case' 0 C--O 1.234 0.247 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.422 -179.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.436 0 N-CA-C 110.61 -0.996 . . . . 0.0 110.61 179.908 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 49.6 tp . . . . . 0 N--CA 1.465 0.294 0 CA-C-O 121.019 0.437 . . . . 0.0 110.777 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 98.0 m-20 -63.01 -44.16 96.76 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.405 -179.219 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.12 -40.5 90.75 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.812 -0.631 . . . . 0.0 111.338 -179.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.1 mt -63.03 -43.01 98.8 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.554 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.18 -179.773 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 52.4 mmtt -62.6 -43.36 99.0 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.41 -0.814 . . . . 0.0 111.874 -179.532 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.12 -42.57 99.37 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 115.685 -0.688 . . . . 0.0 111.146 -179.756 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 93.5 mt -63.5 -43.33 98.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.173 -179.766 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.94 -41.51 97.6 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.61 -0.723 . . . . 0.0 111.369 -179.555 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.4 tmtt? -61.35 -46.71 89.08 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.494 -179.294 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.93 -40.68 96.33 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.903 -0.59 . . . . 0.0 111.187 -179.819 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.68 -40.75 96.07 Favored 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 115.759 -0.655 . . . . 0.0 111.251 -179.614 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.527 0.829 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.981 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 60.0 tp . . . . . 0 N--CA 1.463 0.176 0 CA-C-O 120.79 0.328 . . . . 0.0 110.855 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -63.99 -42.86 97.08 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.253 -178.917 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.05 -42.31 89.67 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.651 -0.704 . . . . 0.0 111.553 -179.341 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 98.0 mt -62.13 -43.73 98.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.051 -179.266 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.4 mmtt -62.25 -43.56 98.55 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.892 -0.595 . . . . 0.0 111.453 -179.562 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.08 -41.81 97.18 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.375 -179.489 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 76.3 mt -62.72 -44.22 99.3 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.355 0 CA-C-N 116.125 -0.488 . . . . 0.0 111.095 -179.447 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.85 -40.38 95.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.211 -179.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 51.1 tptt -60.17 -46.25 90.34 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.711 -0.677 . . . . 0.0 111.115 -179.131 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.68 -40.98 96.34 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.873 -179.378 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.21 -38.27 90.52 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.644 -0.707 . . . . 0.0 111.488 -179.538 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.747 0 N-CA-C 110.562 -1.015 . . . . 0.0 110.562 179.966 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 59.2 tp . . . . . 0 N--CA 1.462 0.16 0 CA-C-O 121.109 0.48 . . . . 0.0 110.551 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.3 m-20 -63.88 -42.8 97.4 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.522 -0.763 . . . . 0.0 111.288 -179.254 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.4 -40.98 94.08 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.107 -179.434 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.6 mt -62.84 -42.9 98.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.145 -179.467 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 60.7 mmtt -62.27 -41.75 98.74 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.643 -0.708 . . . . 0.0 111.515 -179.435 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.78 -42.34 98.86 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.881 -0.599 . . . . 0.0 111.247 -179.352 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.74 -42.36 95.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.956 -179.42 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.41 -46.75 83.16 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.865 -179.49 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -62.68 -41.1 98.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.377 -179.779 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.93 -40.81 97.32 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.913 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.53 -38.79 92.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.903 -0.589 . . . . 0.0 111.358 -179.36 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.562 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.92 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 2.111 0 N-CA-C 109.836 -1.306 . . . . 0.0 109.836 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.4 mm -80.37 134.98 26.24 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.534 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 71.3 mt -49.47 -33.12 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.735 -178.894 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -62.69 -42.19 99.5 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.935 -179.555 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.58 -41.21 93.12 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.041 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 83.7 mt -63.18 -42.99 98.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 CA-C-N 115.484 -0.78 . . . . 0.0 110.939 -179.49 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.52 -42.82 98.45 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.53 -0.759 . . . . 0.0 111.05 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.62 -41.87 99.26 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.88 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 72.9 mt -63.72 -43.5 98.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.88 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.83 -40.03 95.62 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.65 -0.704 . . . . 0.0 110.927 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 mmtp -62.58 -42.6 99.65 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 115.5 -0.773 . . . . 0.0 111.439 -179.455 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.87 -38.54 91.3 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.538 -0.755 . . . . 0.0 110.319 -179.73 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.48 90.85 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.483 -179.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 60.42 112.24 0.01 OUTLIER Glycine 0 CA--C 1.525 0.679 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.333 0 O-C-N 119.929 -1.924 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 2.194 0 N-CA-C 109.529 -1.428 . . . . 0.0 109.529 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.449 HG23 ' H ' ' A' ' 4' ' ' ASP . 77.9 mt -80.67 136.95 22.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 179.512 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.9 mp -53.89 -32.05 51.99 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.149 -178.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.449 ' H ' HG23 ' A' ' 2' ' ' ILE . 66.1 t0 -62.47 -45.29 93.71 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 116.116 -0.493 . . . . 0.0 111.369 -179.326 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.26 90.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.95 -0.568 . . . . 0.0 111.172 -179.856 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.9 mt -63.2 -43.14 98.64 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.63 0 CA-C-N 115.789 -0.642 . . . . 0.0 111.122 -179.781 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 65.3 mmtt -63.09 -42.61 99.65 Favored 'General case' 0 C--N 1.322 -0.597 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.406 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.41 -43.09 99.65 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.78 -0.646 . . . . 0.0 111.057 -179.854 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 89.8 mt -63.48 -43.62 98.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.273 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.67 -40.1 94.83 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.788 -0.642 . . . . 0.0 111.159 -179.756 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 45.9 tptt -60.38 -44.47 95.61 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.513 -0.767 . . . . 0.0 110.978 -179.696 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.39 -41.02 96.9 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.969 -179.611 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.88 -38.6 91.51 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.841 -0.618 . . . . 0.0 111.383 -179.776 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.95 156.6 27.49 Favored Glycine 0 CA--C 1.526 0.755 0 N-CA-C 110.847 -0.901 . . . . 0.0 110.847 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.351 0 O-C-N 119.949 -1.913 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.419 0 N-CA-C 109.537 -1.425 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.431 HD13 HG22 ' A' ' 2' ' ' ILE . 16.7 mm -80.74 136.36 23.4 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.393 0 N-CA-C 108.593 -0.892 . . . . 0.0 108.593 179.322 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 79.8 mt -51.92 -34.2 40.53 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-O 121.397 0.618 . . . . 0.0 109.812 -179.187 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.1 m-20 -62.92 -42.82 99.92 Favored 'General case' 0 C--N 1.316 -0.888 0 CA-C-N 114.934 -1.03 . . . . 0.0 111.135 -179.738 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.16 -41.59 94.53 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.915 -0.584 . . . . 0.0 111.047 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 92.3 mt -63.45 -42.79 97.49 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.972 -179.607 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -62.68 -42.36 99.58 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 115.674 -0.694 . . . . 0.0 111.116 -179.673 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.01 -41.97 99.71 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.791 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.9 mt -63.73 -43.42 98.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.128 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.79 -41.03 98.01 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.188 -179.507 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 tmtm? -60.25 -46.59 89.27 Favored 'General case' 0 C--N 1.32 -0.687 0 CA-C-N 115.419 -0.81 . . . . 0.0 110.301 -179.45 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.73 -40.76 98.2 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.82 -0.627 . . . . 0.0 111.062 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.97 -38.04 89.54 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.76 -0.655 . . . . 0.0 111.237 -179.277 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.96 -103.95 0.17 Allowed Glycine 0 CA--C 1.524 0.619 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 -179.832 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.299 0 O-C-N 119.929 -1.924 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.362 0 N-CA-C 109.881 -1.288 . . . . 0.0 109.881 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.433 HG23 HD11 ' A' ' 2' ' ' ILE . 16.7 mm -81.01 136.76 22.53 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.441 0 N-CA-C 109.408 -0.59 . . . . 0.0 109.408 179.47 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.9 mp -57.29 -29.47 63.91 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.493 -178.803 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -61.63 -50.34 72.95 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.404 -0.817 . . . . 0.0 111.224 -179.225 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.25 -39.58 89.61 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.134 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.2 mt -62.92 -43.82 99.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-O 120.955 0.407 . . . . 0.0 111.252 -178.755 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.3 mmtt -63.5 -42.99 98.48 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.089 -179.21 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.01 -43.9 98.2 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 115.784 -0.643 . . . . 0.0 111.106 -179.676 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.4 mt -63.63 -43.72 98.26 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.2 -179.377 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.18 -40.05 93.73 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.864 -179.594 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 50.2 tptt -60.65 -44.83 95.96 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-N 115.378 -0.828 . . . . 0.0 110.772 -178.884 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.57 -40.7 96.03 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.919 -179.261 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.49 -37.77 88.7 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.703 -0.68 . . . . 0.0 111.451 -179.281 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 57.2 78.23 0.13 Allowed Glycine 0 CA--C 1.526 0.728 0 N-CA-C 110.813 -0.915 . . . . 0.0 110.813 -179.675 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 120.019 -1.871 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.244 0 N-CA-C 109.544 -1.422 . . . . 0.0 109.544 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.405 HG22 ' H ' ' A' ' 4' ' ' ASP . 79.6 mt -80.98 136.41 23.23 Favored 'Isoleucine or valine' 0 N--CA 1.447 -0.621 0 N-CA-C 109.415 -0.587 . . . . 0.0 109.415 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 66.6 mt -48.9 -34.61 13.09 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-O 121.132 0.491 . . . . 0.0 110.579 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.405 ' H ' HG22 ' A' ' 2' ' ' ILE . 28.2 t70 -62.72 -42.57 99.72 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.481 -0.782 . . . . 0.0 111.091 -179.823 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.2 -40.79 90.63 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.361 -179.561 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.3 mt -63.21 -42.98 98.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.928 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.59 -42.66 98.25 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.572 -0.74 . . . . 0.0 111.329 -179.775 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.59 -41.73 99.14 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.21 -179.616 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 83.6 mt -63.78 -43.62 97.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.919 -179.673 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.16 -39.55 93.12 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.915 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.8 tptm -60.08 -45.9 91.37 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.003 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.29 -40.62 94.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.131 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.65 -38.84 92.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.284 -179.255 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.72 -121.28 0.55 Allowed Glycine 0 CA--C 1.523 0.551 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.7 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.376 0 O-C-N 120.028 -1.866 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.267 0 N-CA-C 109.371 -1.491 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 38.4 mt -80.37 135.69 24.83 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 N-CA-C 109.555 -0.535 . . . . 0.0 109.555 -179.682 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 10.8 mp -57.1 -27.29 61.64 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-O 121.163 0.506 . . . . 0.0 110.754 -179.048 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.418 ' O ' ' OD2' ' A' ' 4' ' ' ASP . 60.7 t0 -61.98 -38.08 87.2 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.196 -179.395 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.9 -43.08 97.06 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.35 -179.378 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.412 HD13 HG22 ' A' ' 6' ' ' ILE . 93.4 mt -62.85 -43.21 98.7 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.397 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.975 -179.763 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -62.47 -42.69 99.66 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.367 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.88 99.78 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.986 -179.769 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 90.2 mt -63.42 -43.53 98.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.931 -179.773 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.46 -41.53 98.62 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.123 -179.766 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.3 mmtt -62.31 -43.6 98.46 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.617 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.15 -39.07 92.46 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.898 -179.771 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.02 -38.88 90.34 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.846 -0.615 . . . . 0.0 111.386 -179.485 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.79 142.36 7.55 Favored Glycine 0 CA--C 1.527 0.842 0 N-CA-C 110.894 -0.882 . . . . 0.0 110.894 179.884 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.355 0 O-C-N 119.906 -1.938 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 2.055 0 N-CA-C 109.198 -1.561 . . . . 0.0 109.198 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.426 HG22 ' H ' ' A' ' 4' ' ' ASP . 68.7 mt -81.09 135.77 24.45 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.442 0 N-CA-C 109.417 -0.586 . . . . 0.0 109.417 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 61.4 tp -48.28 -33.08 8.19 Favored 'General case' 0 C--N 1.328 -0.335 0 O-C-N 123.298 0.374 . . . . 0.0 111.016 -179.205 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.426 ' H ' HG22 ' A' ' 2' ' ' ILE . 54.9 m-20 -64.82 -41.61 95.62 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.938 -178.377 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.13 -41.57 90.32 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.024 -179.443 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.7 mt -62.3 -43.47 98.07 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.897 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -60.88 -41.7 96.53 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.178 -179.557 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.65 -44.15 96.75 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.948 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 34.0 mm -63.11 -43.63 99.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.945 -179.453 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.75 95.33 Favored 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 115.649 -0.705 . . . . 0.0 111.091 -179.601 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . 0.524 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 62.9 mmtt -60.44 -43.41 96.86 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.744 -0.662 . . . . 0.0 111.497 -179.367 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.42 -40.93 93.95 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.897 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.82 -39.9 95.75 Favored 'General case' 0 C--O 1.234 0.247 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.422 -179.422 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.16 -14.01 0.04 OUTLIER Glycine 0 CA--C 1.521 0.436 0 N-CA-C 110.61 -0.996 . . . . 0.0 110.61 179.908 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . 0.524 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.303 -1.45 0 O-C-N 120.243 -1.739 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 2.453 0 N-CA-C 109.877 -1.289 . . . . 0.0 109.877 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.456 HG21 ' H ' ' A' ' 4' ' ' ASP . 68.0 mt -80.28 135.13 25.97 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 -179.57 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 49.6 tp -48.23 -32.61 7.39 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.082 -0.508 . . . . 0.0 110.777 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.456 ' H ' HG21 ' A' ' 2' ' ' ILE . 98.0 m-20 -63.01 -44.16 96.76 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.405 -179.219 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.12 -40.5 90.75 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.812 -0.631 . . . . 0.0 111.338 -179.579 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.1 mt -63.03 -43.01 98.8 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.554 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.18 -179.773 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 52.4 mmtt -62.6 -43.36 99.0 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.41 -0.814 . . . . 0.0 111.874 -179.532 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.12 -42.57 99.37 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 115.685 -0.688 . . . . 0.0 111.146 -179.756 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 93.5 mt -63.5 -43.33 98.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.173 -179.766 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.94 -41.51 97.6 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.61 -0.723 . . . . 0.0 111.369 -179.555 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.4 tmtt? -61.35 -46.71 89.08 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.494 -179.294 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.93 -40.68 96.33 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.903 -0.59 . . . . 0.0 111.187 -179.819 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.68 -40.75 96.07 Favored 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 115.759 -0.655 . . . . 0.0 111.251 -179.614 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.9 143.96 4.88 Favored Glycine 0 CA--C 1.527 0.829 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.344 0 O-C-N 119.973 -1.898 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 2.5 0 N-CA-C 109.979 -1.248 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.444 HG21 ' H ' ' A' ' 4' ' ' ASP . 82.1 mt -81.36 136.19 23.59 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.376 0 N-CA-C 109.756 -0.461 . . . . 0.0 109.756 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 60.0 tp -47.7 -34.72 8.61 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 120.79 0.328 . . . . 0.0 110.855 -179.292 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.444 ' H ' HG21 ' A' ' 2' ' ' ILE . 27.5 t70 -63.99 -42.86 97.08 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.253 -178.917 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.05 -42.31 89.67 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.651 -0.704 . . . . 0.0 111.553 -179.341 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 98.0 mt -62.13 -43.73 98.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.051 -179.266 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.4 mmtt -62.25 -43.56 98.55 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.892 -0.595 . . . . 0.0 111.453 -179.562 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.08 -41.81 97.18 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.375 -179.489 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 76.3 mt -62.72 -44.22 99.3 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.355 0 CA-C-N 116.125 -0.488 . . . . 0.0 111.095 -179.447 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.85 -40.38 95.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.211 -179.634 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 51.1 tptt -60.17 -46.25 90.34 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.711 -0.677 . . . . 0.0 111.115 -179.131 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.68 -40.98 96.34 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.873 -179.378 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.21 -38.27 90.52 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.644 -0.707 . . . . 0.0 111.488 -179.538 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.52 0.03 OUTLIER Glycine 0 CA--C 1.526 0.747 0 N-CA-C 110.562 -1.015 . . . . 0.0 110.562 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.318 0 O-C-N 120.07 -1.841 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.378 0 N-CA-C 109.591 -1.403 . . . . 0.0 109.591 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.459 HG23 ' H ' ' A' ' 4' ' ' ASP . 72.6 mt -81.21 136.02 23.95 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.415 0 N-CA-C 109.509 -0.552 . . . . 0.0 109.509 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 59.2 tp -48.15 -34.01 9.26 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.551 -179.333 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . 0.459 ' H ' HG23 ' A' ' 2' ' ' ILE . 99.3 m-20 -63.88 -42.8 97.4 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.522 -0.763 . . . . 0.0 111.288 -179.254 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.4 -40.98 94.08 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.107 -179.434 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.6 mt -62.84 -42.9 98.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.145 -179.467 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 60.7 mmtt -62.27 -41.75 98.74 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.643 -0.708 . . . . 0.0 111.515 -179.435 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.78 -42.34 98.86 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.881 -0.599 . . . . 0.0 111.247 -179.352 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.74 -42.36 95.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.956 -179.42 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.41 -46.75 83.16 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.865 -179.49 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -62.68 -41.1 98.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.377 -179.779 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.93 -40.81 97.32 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.913 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.53 -38.79 92.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.903 -0.589 . . . . 0.0 111.358 -179.36 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.57 84.95 0.09 OUTLIER Glycine 0 CA--C 1.523 0.562 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.389 0 O-C-N 120.108 -1.819 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 71.3 mt . . . . . 0 CA--C 1.518 -0.278 0 CA-C-O 121.108 0.48 . . . . 0.0 110.735 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -62.69 -42.19 99.5 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.935 -179.555 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.58 -41.21 93.12 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.041 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 83.7 mt -63.18 -42.99 98.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 CA-C-N 115.484 -0.78 . . . . 0.0 110.939 -179.49 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.52 -42.82 98.45 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.53 -0.759 . . . . 0.0 111.05 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.62 -41.87 99.26 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.88 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 72.9 mt -63.72 -43.5 98.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.88 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.83 -40.03 95.62 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.65 -0.704 . . . . 0.0 110.927 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 mmtp -62.58 -42.6 99.65 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 115.5 -0.773 . . . . 0.0 111.439 -179.455 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.87 -38.54 91.3 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.538 -0.755 . . . . 0.0 110.319 -179.73 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.48 90.85 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.483 -179.165 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.525 0.679 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.774 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.485 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp . . . . . 0 N--CA 1.462 0.158 0 CA-C-O 120.753 0.311 . . . . 0.0 111.149 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -62.47 -45.29 93.71 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 116.116 -0.493 . . . . 0.0 111.369 -179.326 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.26 90.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.95 -0.568 . . . . 0.0 111.172 -179.856 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.9 mt -63.2 -43.14 98.64 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.63 0 CA-C-N 115.789 -0.642 . . . . 0.0 111.122 -179.781 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 65.3 mmtt -63.09 -42.61 99.65 Favored 'General case' 0 C--N 1.322 -0.597 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.406 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.41 -43.09 99.65 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.78 -0.646 . . . . 0.0 111.057 -179.854 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 89.8 mt -63.48 -43.62 98.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.273 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.67 -40.1 94.83 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.788 -0.642 . . . . 0.0 111.159 -179.756 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 45.9 tptt -60.38 -44.47 95.61 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.513 -0.767 . . . . 0.0 110.978 -179.696 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.39 -41.02 96.9 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.969 -179.611 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.88 -38.6 91.51 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.841 -0.618 . . . . 0.0 111.383 -179.776 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.755 0 N-CA-C 110.847 -0.901 . . . . 0.0 110.847 179.998 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 79.8 mt . . . . . 0 CA--C 1.515 -0.403 0 CA-C-O 121.397 0.618 . . . . 0.0 109.812 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.1 m-20 -62.92 -42.82 99.92 Favored 'General case' 0 C--N 1.316 -0.888 0 CA-C-N 114.934 -1.03 . . . . 0.0 111.135 -179.738 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.16 -41.59 94.53 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.915 -0.584 . . . . 0.0 111.047 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 92.3 mt -63.45 -42.79 97.49 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.972 -179.607 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -62.68 -42.36 99.58 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 115.674 -0.694 . . . . 0.0 111.116 -179.673 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.01 -41.97 99.71 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.791 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.9 mt -63.73 -43.42 98.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.128 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.79 -41.03 98.01 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.188 -179.507 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 tmtm? -60.25 -46.59 89.27 Favored 'General case' 0 C--N 1.32 -0.687 0 CA-C-N 115.419 -0.81 . . . . 0.0 110.301 -179.45 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.73 -40.76 98.2 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.82 -0.627 . . . . 0.0 111.062 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.97 -38.04 89.54 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.76 -0.655 . . . . 0.0 111.237 -179.277 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.524 0.619 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 -179.832 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.49 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.845 0.355 . . . . 0.0 110.493 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -61.63 -50.34 72.95 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.404 -0.817 . . . . 0.0 111.224 -179.225 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.25 -39.58 89.61 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.134 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.2 mt -62.92 -43.82 99.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-O 120.955 0.407 . . . . 0.0 111.252 -178.755 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.3 mmtt -63.5 -42.99 98.48 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.089 -179.21 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.01 -43.9 98.2 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 115.784 -0.643 . . . . 0.0 111.106 -179.676 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.4 mt -63.63 -43.72 98.26 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.2 -179.377 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.18 -40.05 93.73 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.864 -179.594 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 50.2 tptt -60.65 -44.83 95.96 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-N 115.378 -0.828 . . . . 0.0 110.772 -178.884 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.57 -40.7 96.03 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.919 -179.261 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.49 -37.77 88.7 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.703 -0.68 . . . . 0.0 111.451 -179.281 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.728 0 N-CA-C 110.813 -0.915 . . . . 0.0 110.813 -179.675 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 66.6 mt . . . . . 0 N--CA 1.455 -0.178 0 CA-C-O 121.132 0.491 . . . . 0.0 110.579 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 28.2 t70 -62.72 -42.57 99.72 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.481 -0.782 . . . . 0.0 111.091 -179.823 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.2 -40.79 90.63 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.361 -179.561 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.3 mt -63.21 -42.98 98.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.928 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.59 -42.66 98.25 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.572 -0.74 . . . . 0.0 111.329 -179.775 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.59 -41.73 99.14 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.21 -179.616 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 83.6 mt -63.78 -43.62 97.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.919 -179.673 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.16 -39.55 93.12 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.915 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.8 tptm -60.08 -45.9 91.37 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.003 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.29 -40.62 94.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.131 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.65 -38.84 92.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.284 -179.255 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.7 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' LEU . . . . . 0.461 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.8 mp . . . . . 0 N--CA 1.464 0.255 0 CA-C-O 121.163 0.506 . . . . 0.0 110.754 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.418 ' O ' ' OD2' ' A' ' 4' ' ' ASP . 60.7 t0 -61.98 -38.08 87.2 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.196 -179.395 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.9 -43.08 97.06 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.35 -179.378 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 93.4 mt -62.85 -43.21 98.7 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.397 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.975 -179.763 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -62.47 -42.69 99.66 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.367 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.88 99.78 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.986 -179.769 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 90.2 mt -63.42 -43.53 98.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.931 -179.773 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.46 -41.53 98.62 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.123 -179.766 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.3 mmtt -62.31 -43.6 98.46 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.617 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.15 -39.07 92.46 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.898 -179.771 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.02 -38.88 90.34 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.846 -0.615 . . . . 0.0 111.386 -179.485 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.527 0.842 0 N-CA-C 110.894 -0.882 . . . . 0.0 110.894 179.884 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 61.4 tp . . . . . 0 N--CA 1.463 0.183 0 CA-C-O 120.681 0.277 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -64.82 -41.61 95.62 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.938 -178.377 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.13 -41.57 90.32 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.024 -179.443 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.7 mt -62.3 -43.47 98.07 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.897 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -60.88 -41.7 96.53 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.178 -179.557 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.65 -44.15 96.75 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.948 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 34.0 mm -63.11 -43.63 99.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.945 -179.453 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.75 95.33 Favored 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 115.649 -0.705 . . . . 0.0 111.091 -179.601 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.9 mmtt -60.44 -43.41 96.86 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.744 -0.662 . . . . 0.0 111.497 -179.367 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.42 -40.93 93.95 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.897 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.82 -39.9 95.75 Favored 'General case' 0 C--O 1.234 0.247 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.422 -179.422 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.436 0 N-CA-C 110.61 -0.996 . . . . 0.0 110.61 179.908 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 49.6 tp . . . . . 0 N--CA 1.465 0.294 0 CA-C-O 121.019 0.437 . . . . 0.0 110.777 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 98.0 m-20 -63.01 -44.16 96.76 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.405 -179.219 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.12 -40.5 90.75 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.812 -0.631 . . . . 0.0 111.338 -179.579 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.1 mt -63.03 -43.01 98.8 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.554 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.18 -179.773 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 52.4 mmtt -62.6 -43.36 99.0 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.41 -0.814 . . . . 0.0 111.874 -179.532 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.12 -42.57 99.37 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 115.685 -0.688 . . . . 0.0 111.146 -179.756 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 93.5 mt -63.5 -43.33 98.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.173 -179.766 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.94 -41.51 97.6 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.61 -0.723 . . . . 0.0 111.369 -179.555 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.4 tmtt? -61.35 -46.71 89.08 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.494 -179.294 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.93 -40.68 96.33 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.903 -0.59 . . . . 0.0 111.187 -179.819 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.68 -40.75 96.07 Favored 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 115.759 -0.655 . . . . 0.0 111.251 -179.614 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.527 0.829 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.981 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 60.0 tp . . . . . 0 N--CA 1.463 0.176 0 CA-C-O 120.79 0.328 . . . . 0.0 110.855 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -63.99 -42.86 97.08 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.253 -178.917 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.05 -42.31 89.67 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.651 -0.704 . . . . 0.0 111.553 -179.341 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 98.0 mt -62.13 -43.73 98.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.051 -179.266 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.4 mmtt -62.25 -43.56 98.55 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.892 -0.595 . . . . 0.0 111.453 -179.562 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.08 -41.81 97.18 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.375 -179.489 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 76.3 mt -62.72 -44.22 99.3 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.355 0 CA-C-N 116.125 -0.488 . . . . 0.0 111.095 -179.447 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.85 -40.38 95.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.211 -179.634 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 51.1 tptt -60.17 -46.25 90.34 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.711 -0.677 . . . . 0.0 111.115 -179.131 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.68 -40.98 96.34 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.873 -179.378 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.21 -38.27 90.52 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.644 -0.707 . . . . 0.0 111.488 -179.538 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.747 0 N-CA-C 110.562 -1.015 . . . . 0.0 110.562 179.966 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 59.2 tp . . . . . 0 N--CA 1.462 0.16 0 CA-C-O 121.109 0.48 . . . . 0.0 110.551 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.3 m-20 -63.88 -42.8 97.4 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.522 -0.763 . . . . 0.0 111.288 -179.254 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.4 -40.98 94.08 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.107 -179.434 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.6 mt -62.84 -42.9 98.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.145 -179.467 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 60.7 mmtt -62.27 -41.75 98.74 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.643 -0.708 . . . . 0.0 111.515 -179.435 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.78 -42.34 98.86 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.881 -0.599 . . . . 0.0 111.247 -179.352 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.74 -42.36 95.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.956 -179.42 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.41 -46.75 83.16 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.865 -179.49 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -62.68 -41.1 98.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.377 -179.779 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.93 -40.81 97.32 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.913 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.53 -38.79 92.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.903 -0.589 . . . . 0.0 111.358 -179.36 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.562 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.92 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 2.111 0 N-CA-C 109.836 -1.306 . . . . 0.0 109.836 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.4 mm -80.37 134.98 26.24 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.534 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 71.3 mt -49.47 -33.12 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.735 -178.894 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -62.69 -42.19 99.5 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.935 -179.555 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.58 -41.21 93.12 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.041 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 83.7 mt -63.18 -42.99 98.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 CA-C-N 115.484 -0.78 . . . . 0.0 110.939 -179.49 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.52 -42.82 98.45 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.53 -0.759 . . . . 0.0 111.05 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.62 -41.87 99.26 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.88 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 72.9 mt -63.72 -43.5 98.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.88 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.83 -40.03 95.62 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.65 -0.704 . . . . 0.0 110.927 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 mmtp -62.58 -42.6 99.65 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 115.5 -0.773 . . . . 0.0 111.439 -179.455 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.87 -38.54 91.3 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.538 -0.755 . . . . 0.0 110.319 -179.73 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.48 90.85 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.483 -179.165 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 60.42 112.24 0.01 OUTLIER Glycine 0 CA--C 1.525 0.679 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.333 0 O-C-N 119.929 -1.924 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 2.194 0 N-CA-C 109.529 -1.428 . . . . 0.0 109.529 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.581 HG22 ' H ' ' A' ' 4' ' ' ASP . 77.9 mt -80.67 136.95 22.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 179.512 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.485 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp -53.89 -32.05 51.99 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.149 -178.943 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.581 ' H ' HG22 ' A' ' 2' ' ' ILE . 66.1 t0 -62.47 -45.29 93.71 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 116.116 -0.493 . . . . 0.0 111.369 -179.326 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.26 90.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.95 -0.568 . . . . 0.0 111.172 -179.856 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.9 mt -63.2 -43.14 98.64 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.63 0 CA-C-N 115.789 -0.642 . . . . 0.0 111.122 -179.781 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 65.3 mmtt -63.09 -42.61 99.65 Favored 'General case' 0 C--N 1.322 -0.597 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.406 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.41 -43.09 99.65 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.78 -0.646 . . . . 0.0 111.057 -179.854 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 89.8 mt -63.48 -43.62 98.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.273 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.67 -40.1 94.83 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.788 -0.642 . . . . 0.0 111.159 -179.756 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 45.9 tptt -60.38 -44.47 95.61 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.513 -0.767 . . . . 0.0 110.978 -179.696 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.39 -41.02 96.9 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.969 -179.611 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.88 -38.6 91.51 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.841 -0.618 . . . . 0.0 111.383 -179.776 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.95 156.6 27.49 Favored Glycine 0 CA--C 1.526 0.755 0 N-CA-C 110.847 -0.901 . . . . 0.0 110.847 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.351 0 O-C-N 119.949 -1.913 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.419 0 N-CA-C 109.537 -1.425 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.7 mm -80.74 136.36 23.4 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.393 0 N-CA-C 108.593 -0.892 . . . . 0.0 108.593 179.322 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 79.8 mt -51.92 -34.2 40.53 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-O 121.397 0.618 . . . . 0.0 109.812 -179.187 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.1 m-20 -62.92 -42.82 99.92 Favored 'General case' 0 C--N 1.316 -0.888 0 CA-C-N 114.934 -1.03 . . . . 0.0 111.135 -179.738 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.16 -41.59 94.53 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.915 -0.584 . . . . 0.0 111.047 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 92.3 mt -63.45 -42.79 97.49 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.972 -179.607 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -62.68 -42.36 99.58 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 115.674 -0.694 . . . . 0.0 111.116 -179.673 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.01 -41.97 99.71 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.791 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.9 mt -63.73 -43.42 98.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.128 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.79 -41.03 98.01 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.188 -179.507 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 tmtm? -60.25 -46.59 89.27 Favored 'General case' 0 C--N 1.32 -0.687 0 CA-C-N 115.419 -0.81 . . . . 0.0 110.301 -179.45 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.73 -40.76 98.2 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.82 -0.627 . . . . 0.0 111.062 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.97 -38.04 89.54 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.76 -0.655 . . . . 0.0 111.237 -179.277 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.96 -103.95 0.17 Allowed Glycine 0 CA--C 1.524 0.619 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 -179.832 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.299 0 O-C-N 119.929 -1.924 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.362 0 N-CA-C 109.881 -1.288 . . . . 0.0 109.881 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.7 mm -81.01 136.76 22.53 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.441 0 N-CA-C 109.408 -0.59 . . . . 0.0 109.408 179.47 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.49 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp -57.29 -29.47 63.91 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.493 -178.803 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -61.63 -50.34 72.95 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.404 -0.817 . . . . 0.0 111.224 -179.225 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.25 -39.58 89.61 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.134 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.2 mt -62.92 -43.82 99.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-O 120.955 0.407 . . . . 0.0 111.252 -178.755 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.3 mmtt -63.5 -42.99 98.48 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.089 -179.21 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.01 -43.9 98.2 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 115.784 -0.643 . . . . 0.0 111.106 -179.676 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.4 mt -63.63 -43.72 98.26 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.2 -179.377 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.18 -40.05 93.73 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.864 -179.594 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 50.2 tptt -60.65 -44.83 95.96 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-N 115.378 -0.828 . . . . 0.0 110.772 -178.884 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.57 -40.7 96.03 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.919 -179.261 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.49 -37.77 88.7 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.703 -0.68 . . . . 0.0 111.451 -179.281 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 57.2 78.23 0.13 Allowed Glycine 0 CA--C 1.526 0.728 0 N-CA-C 110.813 -0.915 . . . . 0.0 110.813 -179.675 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 120.019 -1.871 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.244 0 N-CA-C 109.544 -1.422 . . . . 0.0 109.544 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.579 HG22 ' H ' ' A' ' 4' ' ' ASP . 79.6 mt -80.98 136.41 23.23 Favored 'Isoleucine or valine' 0 N--CA 1.447 -0.621 0 N-CA-C 109.415 -0.587 . . . . 0.0 109.415 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 66.6 mt -48.9 -34.61 13.09 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-O 121.132 0.491 . . . . 0.0 110.579 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.579 ' H ' HG22 ' A' ' 2' ' ' ILE . 28.2 t70 -62.72 -42.57 99.72 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.481 -0.782 . . . . 0.0 111.091 -179.823 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.2 -40.79 90.63 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.361 -179.561 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.3 mt -63.21 -42.98 98.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.928 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.59 -42.66 98.25 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.572 -0.74 . . . . 0.0 111.329 -179.775 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.59 -41.73 99.14 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.21 -179.616 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 83.6 mt -63.78 -43.62 97.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.919 -179.673 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.16 -39.55 93.12 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.915 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.8 tptm -60.08 -45.9 91.37 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.003 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.29 -40.62 94.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.131 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.65 -38.84 92.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.284 -179.255 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.72 -121.28 0.55 Allowed Glycine 0 CA--C 1.523 0.551 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.7 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.376 0 O-C-N 120.028 -1.866 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.267 0 N-CA-C 109.371 -1.491 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.495 HG22 ' H ' ' A' ' 4' ' ' ASP . 38.4 mt -80.37 135.69 24.83 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 N-CA-C 109.555 -0.535 . . . . 0.0 109.555 -179.682 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.461 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.8 mp -57.1 -27.29 61.64 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-O 121.163 0.506 . . . . 0.0 110.754 -179.048 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.495 ' H ' HG22 ' A' ' 2' ' ' ILE . 60.7 t0 -61.98 -38.08 87.2 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.196 -179.395 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.9 -43.08 97.06 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.35 -179.378 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 93.4 mt -62.85 -43.21 98.7 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.397 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.975 -179.763 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -62.47 -42.69 99.66 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.367 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.88 99.78 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.986 -179.769 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 90.2 mt -63.42 -43.53 98.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.931 -179.773 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.46 -41.53 98.62 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.123 -179.766 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.3 mmtt -62.31 -43.6 98.46 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.617 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.15 -39.07 92.46 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.898 -179.771 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.02 -38.88 90.34 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.846 -0.615 . . . . 0.0 111.386 -179.485 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.79 142.36 7.55 Favored Glycine 0 CA--C 1.527 0.842 0 N-CA-C 110.894 -0.882 . . . . 0.0 110.894 179.884 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.355 0 O-C-N 119.906 -1.938 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 2.055 0 N-CA-C 109.198 -1.561 . . . . 0.0 109.198 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.512 HG22 ' H ' ' A' ' 4' ' ' ASP . 68.7 mt -81.09 135.77 24.45 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.442 0 N-CA-C 109.417 -0.586 . . . . 0.0 109.417 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 61.4 tp -48.28 -33.08 8.19 Favored 'General case' 0 C--N 1.328 -0.335 0 O-C-N 123.298 0.374 . . . . 0.0 111.016 -179.205 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.512 ' H ' HG22 ' A' ' 2' ' ' ILE . 54.9 m-20 -64.82 -41.61 95.62 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.938 -178.377 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.13 -41.57 90.32 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.024 -179.443 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.7 mt -62.3 -43.47 98.07 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.897 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -60.88 -41.7 96.53 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.178 -179.557 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.65 -44.15 96.75 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.948 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 34.0 mm -63.11 -43.63 99.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.945 -179.453 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.75 95.33 Favored 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 115.649 -0.705 . . . . 0.0 111.091 -179.601 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LYS . . . . . 0.524 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 62.9 mmtt -60.44 -43.41 96.86 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.744 -0.662 . . . . 0.0 111.497 -179.367 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.42 -40.93 93.95 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.897 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.82 -39.9 95.75 Favored 'General case' 0 C--O 1.234 0.247 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.422 -179.422 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.16 -14.01 0.04 OUTLIER Glycine 0 CA--C 1.521 0.436 0 N-CA-C 110.61 -0.996 . . . . 0.0 110.61 179.908 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . 0.524 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.303 -1.45 0 O-C-N 120.243 -1.739 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 2.453 0 N-CA-C 109.877 -1.289 . . . . 0.0 109.877 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.527 HG22 ' H ' ' A' ' 4' ' ' ASP . 68.0 mt -80.28 135.13 25.97 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 -179.57 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 49.6 tp -48.23 -32.61 7.39 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.082 -0.508 . . . . 0.0 110.777 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.527 ' H ' HG22 ' A' ' 2' ' ' ILE . 98.0 m-20 -63.01 -44.16 96.76 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.405 -179.219 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.12 -40.5 90.75 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.812 -0.631 . . . . 0.0 111.338 -179.579 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.1 mt -63.03 -43.01 98.8 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.554 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.18 -179.773 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 52.4 mmtt -62.6 -43.36 99.0 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.41 -0.814 . . . . 0.0 111.874 -179.532 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.12 -42.57 99.37 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 115.685 -0.688 . . . . 0.0 111.146 -179.756 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 93.5 mt -63.5 -43.33 98.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.173 -179.766 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.94 -41.51 97.6 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.61 -0.723 . . . . 0.0 111.369 -179.555 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.4 tmtt? -61.35 -46.71 89.08 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.494 -179.294 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.93 -40.68 96.33 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.903 -0.59 . . . . 0.0 111.187 -179.819 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.68 -40.75 96.07 Favored 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 115.759 -0.655 . . . . 0.0 111.251 -179.614 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.9 143.96 4.88 Favored Glycine 0 CA--C 1.527 0.829 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.344 0 O-C-N 119.973 -1.898 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 2.5 0 N-CA-C 109.979 -1.248 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.629 HG22 ' H ' ' A' ' 4' ' ' ASP . 82.1 mt -81.36 136.19 23.59 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.376 0 N-CA-C 109.756 -0.461 . . . . 0.0 109.756 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 60.0 tp -47.7 -34.72 8.61 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 120.79 0.328 . . . . 0.0 110.855 -179.292 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.629 ' H ' HG22 ' A' ' 2' ' ' ILE . 27.5 t70 -63.99 -42.86 97.08 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.253 -178.917 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.05 -42.31 89.67 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.651 -0.704 . . . . 0.0 111.553 -179.341 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 98.0 mt -62.13 -43.73 98.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.051 -179.266 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.4 mmtt -62.25 -43.56 98.55 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.892 -0.595 . . . . 0.0 111.453 -179.562 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.08 -41.81 97.18 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.375 -179.489 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 76.3 mt -62.72 -44.22 99.3 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.355 0 CA-C-N 116.125 -0.488 . . . . 0.0 111.095 -179.447 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.85 -40.38 95.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.211 -179.634 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 51.1 tptt -60.17 -46.25 90.34 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.711 -0.677 . . . . 0.0 111.115 -179.131 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.68 -40.98 96.34 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.873 -179.378 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.21 -38.27 90.52 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.644 -0.707 . . . . 0.0 111.488 -179.538 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.52 0.03 OUTLIER Glycine 0 CA--C 1.526 0.747 0 N-CA-C 110.562 -1.015 . . . . 0.0 110.562 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.318 0 O-C-N 120.07 -1.841 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.378 0 N-CA-C 109.591 -1.403 . . . . 0.0 109.591 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.521 HG22 ' H ' ' A' ' 4' ' ' ASP . 72.6 mt -81.21 136.02 23.95 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.415 0 N-CA-C 109.509 -0.552 . . . . 0.0 109.509 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 59.2 tp -48.15 -34.01 9.26 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.551 -179.333 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.521 ' H ' HG22 ' A' ' 2' ' ' ILE . 99.3 m-20 -63.88 -42.8 97.4 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.522 -0.763 . . . . 0.0 111.288 -179.254 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.4 -40.98 94.08 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.107 -179.434 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.6 mt -62.84 -42.9 98.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.145 -179.467 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 60.7 mmtt -62.27 -41.75 98.74 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.643 -0.708 . . . . 0.0 111.515 -179.435 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.78 -42.34 98.86 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.881 -0.599 . . . . 0.0 111.247 -179.352 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.74 -42.36 95.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.956 -179.42 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.41 -46.75 83.16 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.865 -179.49 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -62.68 -41.1 98.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.377 -179.779 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.93 -40.81 97.32 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.913 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.53 -38.79 92.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.903 -0.589 . . . . 0.0 111.358 -179.36 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.57 84.95 0.09 OUTLIER Glycine 0 CA--C 1.523 0.562 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.389 0 O-C-N 120.108 -1.819 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 71.3 mt . . . . . 0 CA--C 1.518 -0.278 0 CA-C-O 121.108 0.48 . . . . 0.0 110.735 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -62.69 -42.19 99.5 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.935 -179.555 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.58 -41.21 93.12 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.041 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 83.7 mt -63.18 -42.99 98.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 CA-C-N 115.484 -0.78 . . . . 0.0 110.939 -179.49 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.52 -42.82 98.45 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.53 -0.759 . . . . 0.0 111.05 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.62 -41.87 99.26 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.88 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 72.9 mt -63.72 -43.5 98.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.88 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.83 -40.03 95.62 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.65 -0.704 . . . . 0.0 110.927 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 mmtp -62.58 -42.6 99.65 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 115.5 -0.773 . . . . 0.0 111.439 -179.455 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.87 -38.54 91.3 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.538 -0.755 . . . . 0.0 110.319 -179.73 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.48 90.85 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.483 -179.165 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.525 0.679 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.774 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.485 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp . . . . . 0 N--CA 1.462 0.158 0 CA-C-O 120.753 0.311 . . . . 0.0 111.149 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 66.1 t0 -62.47 -45.29 93.71 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 116.116 -0.493 . . . . 0.0 111.369 -179.326 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.26 90.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.95 -0.568 . . . . 0.0 111.172 -179.856 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.9 mt -63.2 -43.14 98.64 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.63 0 CA-C-N 115.789 -0.642 . . . . 0.0 111.122 -179.781 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 65.3 mmtt -63.09 -42.61 99.65 Favored 'General case' 0 C--N 1.322 -0.597 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.406 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.41 -43.09 99.65 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.78 -0.646 . . . . 0.0 111.057 -179.854 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 89.8 mt -63.48 -43.62 98.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.273 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.67 -40.1 94.83 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.788 -0.642 . . . . 0.0 111.159 -179.756 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 45.9 tptt -60.38 -44.47 95.61 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.513 -0.767 . . . . 0.0 110.978 -179.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.39 -41.02 96.9 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.969 -179.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.88 -38.6 91.51 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.841 -0.618 . . . . 0.0 111.383 -179.776 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.755 0 N-CA-C 110.847 -0.901 . . . . 0.0 110.847 179.998 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 79.8 mt . . . . . 0 CA--C 1.515 -0.403 0 CA-C-O 121.397 0.618 . . . . 0.0 109.812 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.1 m-20 -62.92 -42.82 99.92 Favored 'General case' 0 C--N 1.316 -0.888 0 CA-C-N 114.934 -1.03 . . . . 0.0 111.135 -179.738 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.16 -41.59 94.53 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.915 -0.584 . . . . 0.0 111.047 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 92.3 mt -63.45 -42.79 97.49 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.972 -179.607 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -62.68 -42.36 99.58 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 115.674 -0.694 . . . . 0.0 111.116 -179.673 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.01 -41.97 99.71 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.791 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.9 mt -63.73 -43.42 98.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.128 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.79 -41.03 98.01 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.188 -179.507 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 tmtm? -60.25 -46.59 89.27 Favored 'General case' 0 C--N 1.32 -0.687 0 CA-C-N 115.419 -0.81 . . . . 0.0 110.301 -179.45 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.73 -40.76 98.2 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.82 -0.627 . . . . 0.0 111.062 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.97 -38.04 89.54 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.76 -0.655 . . . . 0.0 111.237 -179.277 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.524 0.619 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 -179.832 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.49 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp . . . . . 0 C--O 1.232 0.137 0 CA-C-O 120.845 0.355 . . . . 0.0 110.493 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -61.63 -50.34 72.95 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.404 -0.817 . . . . 0.0 111.224 -179.225 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.25 -39.58 89.61 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.134 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.2 mt -62.92 -43.82 99.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-O 120.955 0.407 . . . . 0.0 111.252 -178.755 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.3 mmtt -63.5 -42.99 98.48 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.089 -179.21 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.01 -43.9 98.2 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 115.784 -0.643 . . . . 0.0 111.106 -179.676 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.4 mt -63.63 -43.72 98.26 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.2 -179.377 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.18 -40.05 93.73 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.864 -179.594 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 50.2 tptt -60.65 -44.83 95.96 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-N 115.378 -0.828 . . . . 0.0 110.772 -178.884 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.57 -40.7 96.03 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.919 -179.261 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.49 -37.77 88.7 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.703 -0.68 . . . . 0.0 111.451 -179.281 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.728 0 N-CA-C 110.813 -0.915 . . . . 0.0 110.813 -179.675 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 66.6 mt . . . . . 0 N--CA 1.455 -0.178 0 CA-C-O 121.132 0.491 . . . . 0.0 110.579 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 28.2 t70 -62.72 -42.57 99.72 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.481 -0.782 . . . . 0.0 111.091 -179.823 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.2 -40.79 90.63 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.361 -179.561 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.3 mt -63.21 -42.98 98.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.928 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.59 -42.66 98.25 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.572 -0.74 . . . . 0.0 111.329 -179.775 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.59 -41.73 99.14 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.21 -179.616 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 83.6 mt -63.78 -43.62 97.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.919 -179.673 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.16 -39.55 93.12 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.915 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.8 tptm -60.08 -45.9 91.37 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.003 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.29 -40.62 94.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.131 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.65 -38.84 92.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.284 -179.255 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.7 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . 0.461 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.8 mp . . . . . 0 N--CA 1.464 0.255 0 CA-C-O 121.163 0.506 . . . . 0.0 110.754 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.418 ' O ' ' OD2' ' A' ' 4' ' ' ASP . 60.7 t0 -61.98 -38.08 87.2 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.196 -179.395 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.9 -43.08 97.06 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.35 -179.378 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 93.4 mt -62.85 -43.21 98.7 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.397 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.975 -179.763 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -62.47 -42.69 99.66 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.367 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.88 99.78 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.986 -179.769 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 90.2 mt -63.42 -43.53 98.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.931 -179.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.46 -41.53 98.62 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.123 -179.766 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.3 mmtt -62.31 -43.6 98.46 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.617 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.15 -39.07 92.46 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.898 -179.771 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.02 -38.88 90.34 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.846 -0.615 . . . . 0.0 111.386 -179.485 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.527 0.842 0 N-CA-C 110.894 -0.882 . . . . 0.0 110.894 179.884 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 61.4 tp . . . . . 0 N--CA 1.463 0.183 0 CA-C-O 120.681 0.277 . . . . 0.0 111.016 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 54.9 m-20 -64.82 -41.61 95.62 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.938 -178.377 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.13 -41.57 90.32 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.024 -179.443 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.7 mt -62.3 -43.47 98.07 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.897 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -60.88 -41.7 96.53 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.178 -179.557 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.65 -44.15 96.75 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.948 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 34.0 mm -63.11 -43.63 99.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.945 -179.453 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.75 95.33 Favored 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 115.649 -0.705 . . . . 0.0 111.091 -179.601 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 62.9 mmtt -60.44 -43.41 96.86 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.744 -0.662 . . . . 0.0 111.497 -179.367 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.42 -40.93 93.95 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.897 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.82 -39.9 95.75 Favored 'General case' 0 C--O 1.234 0.247 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.422 -179.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.521 0.436 0 N-CA-C 110.61 -0.996 . . . . 0.0 110.61 179.908 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 49.6 tp . . . . . 0 N--CA 1.465 0.294 0 CA-C-O 121.019 0.437 . . . . 0.0 110.777 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 98.0 m-20 -63.01 -44.16 96.76 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.405 -179.219 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.12 -40.5 90.75 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.812 -0.631 . . . . 0.0 111.338 -179.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.1 mt -63.03 -43.01 98.8 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.554 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.18 -179.773 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 52.4 mmtt -62.6 -43.36 99.0 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.41 -0.814 . . . . 0.0 111.874 -179.532 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.12 -42.57 99.37 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 115.685 -0.688 . . . . 0.0 111.146 -179.756 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 93.5 mt -63.5 -43.33 98.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.173 -179.766 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.94 -41.51 97.6 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.61 -0.723 . . . . 0.0 111.369 -179.555 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.4 tmtt? -61.35 -46.71 89.08 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.494 -179.294 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.93 -40.68 96.33 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.903 -0.59 . . . . 0.0 111.187 -179.819 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.68 -40.75 96.07 Favored 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 115.759 -0.655 . . . . 0.0 111.251 -179.614 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.527 0.829 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.981 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 60.0 tp . . . . . 0 N--CA 1.463 0.176 0 CA-C-O 120.79 0.328 . . . . 0.0 110.855 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 27.5 t70 -63.99 -42.86 97.08 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.253 -178.917 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.05 -42.31 89.67 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.651 -0.704 . . . . 0.0 111.553 -179.341 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 98.0 mt -62.13 -43.73 98.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.051 -179.266 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.4 mmtt -62.25 -43.56 98.55 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.892 -0.595 . . . . 0.0 111.453 -179.562 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.08 -41.81 97.18 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.375 -179.489 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 76.3 mt -62.72 -44.22 99.3 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.355 0 CA-C-N 116.125 -0.488 . . . . 0.0 111.095 -179.447 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.85 -40.38 95.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.211 -179.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 51.1 tptt -60.17 -46.25 90.34 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.711 -0.677 . . . . 0.0 111.115 -179.131 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.68 -40.98 96.34 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.873 -179.378 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.21 -38.27 90.52 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.644 -0.707 . . . . 0.0 111.488 -179.538 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.526 0.747 0 N-CA-C 110.562 -1.015 . . . . 0.0 110.562 179.966 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 59.2 tp . . . . . 0 N--CA 1.462 0.16 0 CA-C-O 121.109 0.48 . . . . 0.0 110.551 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.3 m-20 -63.88 -42.8 97.4 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.522 -0.763 . . . . 0.0 111.288 -179.254 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.4 -40.98 94.08 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.107 -179.434 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.6 mt -62.84 -42.9 98.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.145 -179.467 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 60.7 mmtt -62.27 -41.75 98.74 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.643 -0.708 . . . . 0.0 111.515 -179.435 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.78 -42.34 98.86 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.881 -0.599 . . . . 0.0 111.247 -179.352 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.74 -42.36 95.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.956 -179.42 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.41 -46.75 83.16 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.865 -179.49 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -62.68 -41.1 98.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.377 -179.779 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.93 -40.81 97.32 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.913 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.53 -38.79 92.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.903 -0.589 . . . . 0.0 111.358 -179.36 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.562 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.92 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.488 2.111 0 N-CA-C 109.836 -1.306 . . . . 0.0 109.836 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.4 mm -80.37 134.98 26.24 Favored 'Isoleucine or valine' 0 N--CA 1.448 -0.534 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 179.858 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 71.3 mt -49.47 -33.12 13.46 Favored 'General case' 0 C--N 1.325 -0.478 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.735 -178.894 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.8 m-20 -62.69 -42.19 99.5 Favored 'General case' 0 C--N 1.317 -0.817 0 CA-C-N 115.314 -0.857 . . . . 0.0 110.935 -179.555 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.58 -41.21 93.12 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.832 -0.622 . . . . 0.0 111.041 -179.493 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 83.7 mt -63.18 -42.99 98.57 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 CA-C-N 115.484 -0.78 . . . . 0.0 110.939 -179.49 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.52 -42.82 98.45 Favored 'General case' 0 C--N 1.323 -0.561 0 CA-C-N 115.53 -0.759 . . . . 0.0 111.05 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.62 -41.87 99.26 Favored 'General case' 0 C--N 1.327 -0.407 0 CA-C-N 115.813 -0.631 . . . . 0.0 110.88 -179.602 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 72.9 mt -63.72 -43.5 98.05 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.283 0 CA-C-N 115.592 -0.731 . . . . 0.0 110.88 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.83 -40.03 95.62 Favored 'General case' 0 C--N 1.327 -0.405 0 CA-C-N 115.65 -0.704 . . . . 0.0 110.927 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.0 mmtp -62.58 -42.6 99.65 Favored 'General case' 0 C--N 1.324 -0.514 0 CA-C-N 115.5 -0.773 . . . . 0.0 111.439 -179.455 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.87 -38.54 91.3 Favored 'General case' 0 C--N 1.325 -0.46 0 CA-C-N 115.538 -0.755 . . . . 0.0 110.319 -179.73 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.8 -38.48 90.85 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.508 -0.769 . . . . 0.0 111.483 -179.165 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 60.42 112.24 0.01 OUTLIER Glycine 0 CA--C 1.525 0.679 0 N-CA-C 110.968 -0.853 . . . . 0.0 110.968 -179.774 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.333 0 O-C-N 119.929 -1.924 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.489 2.194 0 N-CA-C 109.529 -1.428 . . . . 0.0 109.529 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.581 HG22 ' H ' ' A' ' 4' ' ' ASP . 77.9 mt -80.67 136.95 22.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 179.512 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.485 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp -53.89 -32.05 51.99 Favored 'General case' 0 C--N 1.322 -0.588 0 CA-C-N 116.153 -0.476 . . . . 0.0 111.149 -178.943 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.581 ' H ' HG22 ' A' ' 2' ' ' ILE . 66.1 t0 -62.47 -45.29 93.71 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 116.116 -0.493 . . . . 0.0 111.369 -179.326 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.17 -40.26 90.37 Favored 'General case' 0 C--N 1.326 -0.448 0 CA-C-N 115.95 -0.568 . . . . 0.0 111.172 -179.856 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.9 mt -63.2 -43.14 98.64 Favored 'Isoleucine or valine' 0 C--N 1.322 -0.63 0 CA-C-N 115.789 -0.642 . . . . 0.0 111.122 -179.781 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 65.3 mmtt -63.09 -42.61 99.65 Favored 'General case' 0 C--N 1.322 -0.597 0 CA-C-N 115.75 -0.659 . . . . 0.0 111.406 179.796 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.41 -43.09 99.65 Favored 'General case' 0 C--N 1.323 -0.546 0 CA-C-N 115.78 -0.646 . . . . 0.0 111.057 -179.854 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 89.8 mt -63.48 -43.62 98.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.273 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.67 -40.1 94.83 Favored 'General case' 0 C--N 1.323 -0.565 0 CA-C-N 115.788 -0.642 . . . . 0.0 111.159 -179.756 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 45.9 tptt -60.38 -44.47 95.61 Favored 'General case' 0 C--N 1.32 -0.706 0 CA-C-N 115.513 -0.767 . . . . 0.0 110.978 -179.696 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.39 -41.02 96.9 Favored 'General case' 0 C--N 1.323 -0.568 0 CA-C-N 115.784 -0.643 . . . . 0.0 110.969 -179.611 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.88 -38.6 91.51 Favored 'General case' 0 C--N 1.326 -0.432 0 CA-C-N 115.841 -0.618 . . . . 0.0 111.383 -179.776 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.95 156.6 27.49 Favored Glycine 0 CA--C 1.526 0.755 0 N-CA-C 110.847 -0.901 . . . . 0.0 110.847 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.351 0 O-C-N 119.949 -1.913 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.419 0 N-CA-C 109.537 -1.425 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.7 mm -80.74 136.36 23.4 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.393 0 N-CA-C 108.593 -0.892 . . . . 0.0 108.593 179.322 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 79.8 mt -51.92 -34.2 40.53 Favored 'General case' 0 C--N 1.324 -0.533 0 CA-C-O 121.397 0.618 . . . . 0.0 109.812 -179.187 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 99.1 m-20 -62.92 -42.82 99.92 Favored 'General case' 0 C--N 1.316 -0.888 0 CA-C-N 114.934 -1.03 . . . . 0.0 111.135 -179.738 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.16 -41.59 94.53 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.915 -0.584 . . . . 0.0 111.047 -179.517 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 92.3 mt -63.45 -42.79 97.49 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.555 0 CA-C-N 115.562 -0.744 . . . . 0.0 110.972 -179.607 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -62.68 -42.36 99.58 Favored 'General case' 0 C--N 1.323 -0.581 0 CA-C-N 115.674 -0.694 . . . . 0.0 111.116 -179.673 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -63.01 -41.97 99.71 Favored 'General case' 0 C--N 1.323 -0.544 0 CA-C-N 115.856 -0.611 . . . . 0.0 110.791 -179.603 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.9 mt -63.73 -43.42 98.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 CA-C-N 115.733 -0.667 . . . . 0.0 111.128 -179.839 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.79 -41.03 98.01 Favored 'General case' 0 C--N 1.325 -0.458 0 CA-C-N 115.616 -0.72 . . . . 0.0 111.188 -179.507 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 4.3 tmtm? -60.25 -46.59 89.27 Favored 'General case' 0 C--N 1.32 -0.687 0 CA-C-N 115.419 -0.81 . . . . 0.0 110.301 -179.45 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.73 -40.76 98.2 Favored 'General case' 0 C--N 1.325 -0.467 0 CA-C-N 115.82 -0.627 . . . . 0.0 111.062 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.97 -38.04 89.54 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.76 -0.655 . . . . 0.0 111.237 -179.277 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.96 -103.95 0.17 Allowed Glycine 0 CA--C 1.524 0.619 0 N-CA-C 110.899 -0.88 . . . . 0.0 110.899 -179.832 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.299 0 O-C-N 119.929 -1.924 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.491 2.362 0 N-CA-C 109.881 -1.288 . . . . 0.0 109.881 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 16.7 mm -81.01 136.76 22.53 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.441 0 N-CA-C 109.408 -0.59 . . . . 0.0 109.408 179.47 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.49 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.9 mp -57.29 -29.47 63.91 Favored 'General case' 0 C--N 1.324 -0.517 0 CA-C-N 116.101 -0.499 . . . . 0.0 110.493 -178.803 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 34.5 t0 -61.63 -50.34 72.95 Favored 'General case' 0 C--N 1.32 -0.688 0 CA-C-N 115.404 -0.817 . . . . 0.0 111.224 -179.225 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.25 -39.58 89.61 Favored 'General case' 0 C--N 1.326 -0.452 0 CA-C-N 115.549 -0.751 . . . . 0.0 112.134 -178.791 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.2 mt -62.92 -43.82 99.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-O 120.955 0.407 . . . . 0.0 111.252 -178.755 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.3 mmtt -63.5 -42.99 98.48 Favored 'General case' 0 C--N 1.324 -0.539 0 CA-C-N 115.805 -0.634 . . . . 0.0 111.089 -179.21 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.01 -43.9 98.2 Favored 'General case' 0 C--N 1.323 -0.569 0 CA-C-N 115.784 -0.643 . . . . 0.0 111.106 -179.676 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 88.4 mt -63.63 -43.72 98.26 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.377 0 CA-C-N 115.781 -0.645 . . . . 0.0 111.2 -179.377 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.18 -40.05 93.73 Favored 'General case' 0 C--N 1.327 -0.398 0 CA-C-N 115.764 -0.653 . . . . 0.0 110.864 -179.594 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 50.2 tptt -60.65 -44.83 95.96 Favored 'General case' 0 C--N 1.322 -0.603 0 CA-C-N 115.378 -0.828 . . . . 0.0 110.772 -178.884 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.57 -40.7 96.03 Favored 'General case' 0 C--N 1.326 -0.419 0 CA-C-N 115.661 -0.7 . . . . 0.0 110.919 -179.261 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.49 -37.77 88.7 Favored 'General case' 0 C--N 1.327 -0.383 0 CA-C-N 115.703 -0.68 . . . . 0.0 111.451 -179.281 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 57.2 78.23 0.13 Allowed Glycine 0 CA--C 1.526 0.728 0 N-CA-C 110.813 -0.915 . . . . 0.0 110.813 -179.675 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.378 0 O-C-N 120.019 -1.871 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.244 0 N-CA-C 109.544 -1.422 . . . . 0.0 109.544 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.579 HG22 ' H ' ' A' ' 4' ' ' ASP . 79.6 mt -80.98 136.41 23.23 Favored 'Isoleucine or valine' 0 N--CA 1.447 -0.621 0 N-CA-C 109.415 -0.587 . . . . 0.0 109.415 179.903 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 66.6 mt -48.9 -34.61 13.09 Favored 'General case' 0 C--N 1.325 -0.462 0 CA-C-O 121.132 0.491 . . . . 0.0 110.579 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.579 ' H ' HG22 ' A' ' 2' ' ' ILE . 28.2 t70 -62.72 -42.57 99.72 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.481 -0.782 . . . . 0.0 111.091 -179.823 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.2 -40.79 90.63 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.984 -0.553 . . . . 0.0 111.361 -179.561 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 90.3 mt -63.21 -42.98 98.48 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.83 -0.623 . . . . 0.0 110.928 -179.599 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.9 mmtt -63.59 -42.66 98.25 Favored 'General case' 0 C--N 1.325 -0.48 0 CA-C-N 115.572 -0.74 . . . . 0.0 111.329 -179.775 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.59 -41.73 99.14 Favored 'General case' 0 C--N 1.328 -0.328 0 CA-C-N 116.124 -0.489 . . . . 0.0 111.21 -179.616 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 83.6 mt -63.78 -43.62 97.99 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.31 0 CA-C-N 115.834 -0.621 . . . . 0.0 110.919 -179.673 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -65.16 -39.55 93.12 Favored 'General case' 0 C--N 1.328 -0.359 0 CA-C-N 116.008 -0.542 . . . . 0.0 110.915 -179.73 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 20.8 tptm -60.08 -45.9 91.37 Favored 'General case' 0 C--N 1.324 -0.526 0 CA-C-N 115.38 -0.827 . . . . 0.0 111.003 -179.593 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.29 -40.62 94.07 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 115.918 -0.583 . . . . 0.0 111.131 -179.628 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.65 -38.84 92.62 Favored 'General case' 0 C--N 1.33 -0.281 0 CA-C-N 116.041 -0.527 . . . . 0.0 111.284 -179.255 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.72 -121.28 0.55 Allowed Glycine 0 CA--C 1.523 0.551 0 N-CA-C 110.992 -0.843 . . . . 0.0 110.992 -179.7 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.376 0 O-C-N 120.028 -1.866 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.49 2.267 0 N-CA-C 109.371 -1.491 . . . . 0.0 109.371 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.495 HG22 ' H ' ' A' ' 4' ' ' ASP . 38.4 mt -80.37 135.69 24.83 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.328 0 N-CA-C 109.555 -0.535 . . . . 0.0 109.555 -179.682 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.461 ' N ' HD12 ' A' ' 3' ' ' LEU . 10.8 mp -57.1 -27.29 61.64 Favored 'General case' 0 C--N 1.325 -0.488 0 CA-C-O 121.163 0.506 . . . . 0.0 110.754 -179.048 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.495 ' H ' HG22 ' A' ' 2' ' ' ILE . 60.7 t0 -61.98 -38.08 87.2 Favored 'General case' 0 C--N 1.319 -0.753 0 CA-C-N 115.34 -0.845 . . . . 0.0 111.196 -179.395 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -63.9 -43.08 97.06 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 116.001 -0.545 . . . . 0.0 111.35 -179.378 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 93.4 mt -62.85 -43.21 98.7 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.397 0 CA-C-N 115.999 -0.546 . . . . 0.0 110.975 -179.763 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.7 mmtp -62.47 -42.69 99.66 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-N 115.869 -0.605 . . . . 0.0 111.367 -179.493 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.43 -42.88 99.78 Favored 'General case' 0 C--N 1.322 -0.59 0 CA-C-N 115.905 -0.589 . . . . 0.0 110.986 -179.769 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 90.2 mt -63.42 -43.53 98.52 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 CA-C-N 115.895 -0.593 . . . . 0.0 110.931 -179.773 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.46 -41.53 98.62 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.838 -0.619 . . . . 0.0 111.123 -179.766 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 63.3 mmtt -62.31 -43.6 98.46 Favored 'General case' 0 C--N 1.32 -0.678 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.617 -179.688 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.15 -39.07 92.46 Favored 'General case' 0 C--N 1.323 -0.552 0 CA-C-N 115.602 -0.726 . . . . 0.0 110.898 -179.771 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.02 -38.88 90.34 Favored 'General case' 0 C--N 1.328 -0.344 0 CA-C-N 115.846 -0.615 . . . . 0.0 111.386 -179.485 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.79 142.36 7.55 Favored Glycine 0 CA--C 1.527 0.842 0 N-CA-C 110.894 -0.882 . . . . 0.0 110.894 179.884 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.355 0 O-C-N 119.906 -1.938 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.487 2.055 0 N-CA-C 109.198 -1.561 . . . . 0.0 109.198 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.512 HG22 ' H ' ' A' ' 4' ' ' ASP . 68.7 mt -81.09 135.77 24.45 Favored 'Isoleucine or valine' 0 N--CA 1.45 -0.442 0 N-CA-C 109.417 -0.586 . . . . 0.0 109.417 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 61.4 tp -48.28 -33.08 8.19 Favored 'General case' 0 C--N 1.328 -0.335 0 O-C-N 123.298 0.374 . . . . 0.0 111.016 -179.205 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.512 ' H ' HG22 ' A' ' 2' ' ' ILE . 54.9 m-20 -64.82 -41.61 95.62 Favored 'General case' 0 C--N 1.326 -0.414 0 CA-C-N 115.977 -0.556 . . . . 0.0 110.938 -178.377 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.13 -41.57 90.32 Favored 'General case' 0 C--N 1.324 -0.543 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.024 -179.443 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.7 mt -62.3 -43.47 98.07 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.332 0 CA-C-N 116.007 -0.542 . . . . 0.0 110.897 -179.645 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.5 mmtt -60.88 -41.7 96.53 Favored 'General case' 0 C--N 1.327 -0.38 0 CA-C-N 115.786 -0.643 . . . . 0.0 111.178 -179.557 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -60.65 -44.15 96.75 Favored 'General case' 0 C--N 1.325 -0.492 0 CA-C-N 115.86 -0.609 . . . . 0.0 110.948 -179.754 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 34.0 mm -63.11 -43.63 99.03 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.275 0 CA-C-N 115.867 -0.606 . . . . 0.0 110.945 -179.453 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -61.3 -40.75 95.33 Favored 'General case' 0 C--N 1.324 -0.531 0 CA-C-N 115.649 -0.705 . . . . 0.0 111.091 -179.601 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . 0.524 ' O ' ' N ' ' A' ' 15' ' ' NH2 . 62.9 mmtt -60.44 -43.41 96.86 Favored 'General case' 0 C--N 1.325 -0.498 0 CA-C-N 115.744 -0.662 . . . . 0.0 111.497 -179.367 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.42 -40.93 93.95 Favored 'General case' 0 C--N 1.326 -0.443 0 CA-C-N 115.649 -0.705 . . . . 0.0 110.897 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.82 -39.9 95.75 Favored 'General case' 0 C--O 1.234 0.247 0 CA-C-N 115.717 -0.674 . . . . 0.0 111.422 -179.422 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.16 -14.01 0.04 OUTLIER Glycine 0 CA--C 1.521 0.436 0 N-CA-C 110.61 -0.996 . . . . 0.0 110.61 179.908 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . 0.524 ' N ' ' O ' ' A' ' 11' ' ' LYS . . . . . . . . 0 C--N 1.303 -1.45 0 O-C-N 120.243 -1.739 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 2.453 0 N-CA-C 109.877 -1.289 . . . . 0.0 109.877 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.527 HG22 ' H ' ' A' ' 4' ' ' ASP . 68.0 mt -80.28 135.13 25.97 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 -179.57 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 49.6 tp -48.23 -32.61 7.39 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-N 116.082 -0.508 . . . . 0.0 110.777 -179.353 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.527 ' H ' HG22 ' A' ' 2' ' ' ILE . 98.0 m-20 -63.01 -44.16 96.76 Favored 'General case' 0 C--N 1.321 -0.636 0 CA-C-N 115.525 -0.761 . . . . 0.0 111.405 -179.219 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.12 -40.5 90.75 Favored 'General case' 0 C--N 1.323 -0.549 0 CA-C-N 115.812 -0.631 . . . . 0.0 111.338 -179.579 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 87.1 mt -63.03 -43.01 98.8 Favored 'Isoleucine or valine' 0 C--N 1.323 -0.554 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.18 -179.773 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 52.4 mmtt -62.6 -43.36 99.0 Favored 'General case' 0 C--N 1.318 -0.797 0 CA-C-N 115.41 -0.814 . . . . 0.0 111.874 -179.532 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -62.12 -42.57 99.37 Favored 'General case' 0 C--N 1.32 -0.717 0 CA-C-N 115.685 -0.688 . . . . 0.0 111.146 -179.756 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 93.5 mt -63.5 -43.33 98.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.419 0 CA-C-N 115.742 -0.663 . . . . 0.0 111.173 -179.766 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -63.94 -41.51 97.6 Favored 'General case' 0 C--N 1.325 -0.473 0 CA-C-N 115.61 -0.723 . . . . 0.0 111.369 -179.555 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 6.4 tmtt? -61.35 -46.71 89.08 Favored 'General case' 0 C--N 1.322 -0.604 0 CA-C-N 115.642 -0.708 . . . . 0.0 110.494 -179.294 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.93 -40.68 96.33 Favored 'General case' 0 C--N 1.325 -0.466 0 CA-C-N 115.903 -0.59 . . . . 0.0 111.187 -179.819 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.68 -40.75 96.07 Favored 'General case' 0 C--N 1.325 -0.496 0 CA-C-N 115.759 -0.655 . . . . 0.0 111.251 -179.614 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.9 143.96 4.88 Favored Glycine 0 CA--C 1.527 0.829 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.305 -1.344 0 O-C-N 119.973 -1.898 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.493 2.5 0 N-CA-C 109.979 -1.248 . . . . 0.0 109.979 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.629 HG22 ' H ' ' A' ' 4' ' ' ASP . 82.1 mt -81.36 136.19 23.59 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.376 0 N-CA-C 109.756 -0.461 . . . . 0.0 109.756 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 60.0 tp -47.7 -34.72 8.61 Favored 'General case' 0 C--N 1.328 -0.368 0 CA-C-O 120.79 0.328 . . . . 0.0 110.855 -179.292 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.629 ' H ' HG22 ' A' ' 2' ' ' ILE . 27.5 t70 -63.99 -42.86 97.08 Favored 'General case' 0 C--N 1.324 -0.522 0 CA-C-N 115.834 -0.621 . . . . 0.0 111.253 -178.917 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -66.05 -42.31 89.67 Favored 'General case' 0 C--N 1.326 -0.421 0 CA-C-N 115.651 -0.704 . . . . 0.0 111.553 -179.341 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 98.0 mt -62.13 -43.73 98.16 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 CA-C-N 116.244 -0.435 . . . . 0.0 111.051 -179.266 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 66.4 mmtt -62.25 -43.56 98.55 Favored 'General case' 0 C--N 1.326 -0.455 0 CA-C-N 115.892 -0.595 . . . . 0.0 111.453 -179.562 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -64.08 -41.81 97.18 Favored 'General case' 0 C--N 1.325 -0.483 0 CA-C-N 115.954 -0.566 . . . . 0.0 111.375 -179.489 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 76.3 mt -62.72 -44.22 99.3 Favored 'Isoleucine or valine' 0 C--N 1.328 -0.355 0 CA-C-N 116.125 -0.488 . . . . 0.0 111.095 -179.447 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -64.85 -40.38 95.07 Favored 'General case' 0 C--N 1.327 -0.378 0 CA-C-N 115.873 -0.603 . . . . 0.0 111.211 -179.634 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 51.1 tptt -60.17 -46.25 90.34 Favored 'General case' 0 C--N 1.322 -0.587 0 CA-C-N 115.711 -0.677 . . . . 0.0 111.115 -179.131 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -64.68 -40.98 96.34 Favored 'General case' 0 C--N 1.326 -0.42 0 CA-C-N 115.886 -0.597 . . . . 0.0 110.873 -179.378 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.21 -38.27 90.52 Favored 'General case' 0 C--N 1.326 -0.418 0 CA-C-N 115.644 -0.707 . . . . 0.0 111.488 -179.538 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 60.0 -89.52 0.03 OUTLIER Glycine 0 CA--C 1.526 0.747 0 N-CA-C 110.562 -1.015 . . . . 0.0 110.562 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.306 -1.318 0 O-C-N 120.07 -1.841 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.492 2.378 0 N-CA-C 109.591 -1.403 . . . . 0.0 109.591 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.521 HG22 ' H ' ' A' ' 4' ' ' ASP . 72.6 mt -81.21 136.02 23.95 Favored 'Isoleucine or valine' 0 N--CA 1.451 -0.415 0 N-CA-C 109.509 -0.552 . . . . 0.0 109.509 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . . . . . . . . . 59.2 tp -48.15 -34.01 9.26 Favored 'General case' 0 C--N 1.332 -0.194 0 CA-C-N 116.132 -0.485 . . . . 0.0 110.551 -179.333 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.521 ' H ' HG22 ' A' ' 2' ' ' ILE . 99.3 m-20 -63.88 -42.8 97.4 Favored 'General case' 0 C--N 1.323 -0.582 0 CA-C-N 115.522 -0.763 . . . . 0.0 111.288 -179.254 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -65.4 -40.98 94.08 Favored 'General case' 0 C--N 1.326 -0.442 0 CA-C-N 115.947 -0.57 . . . . 0.0 111.107 -179.434 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . . . . . . . . . 89.6 mt -62.84 -42.9 98.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 CA-C-N 115.6 -0.727 . . . . 0.0 111.145 -179.467 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 60.7 mmtt -62.27 -41.75 98.74 Favored 'General case' 0 C--N 1.321 -0.641 0 CA-C-N 115.643 -0.708 . . . . 0.0 111.515 -179.435 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -61.78 -42.34 98.86 Favored 'General case' 0 C--N 1.325 -0.482 0 CA-C-N 115.881 -0.599 . . . . 0.0 111.247 -179.352 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ILE . . . . . . . . . . . . . 33.8 mm -63.74 -42.36 95.68 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 CA-C-N 115.988 -0.551 . . . . 0.0 110.956 -179.42 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -57.41 -46.75 83.16 Favored 'General case' 0 C--N 1.326 -0.444 0 CA-C-N 116.081 -0.509 . . . . 0.0 110.865 -179.49 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LYS . . . . . . . . . . . . . 49.6 mttp -62.68 -41.1 98.91 Favored 'General case' 0 C--N 1.325 -0.474 0 CA-C-N 115.829 -0.623 . . . . 0.0 111.377 -179.779 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.93 -40.81 97.32 Favored 'General case' 0 C--N 1.325 -0.457 0 CA-C-N 115.767 -0.651 . . . . 0.0 110.913 -179.765 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -63.53 -38.79 92.49 Favored 'General case' 0 C--N 1.329 -0.298 0 CA-C-N 115.903 -0.589 . . . . 0.0 111.358 -179.36 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -168.57 84.95 0.09 OUTLIER Glycine 0 CA--C 1.523 0.562 0 N-CA-C 110.988 -0.845 . . . . 0.0 110.988 -179.92 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.304 -1.389 0 O-C-N 120.108 -1.819 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_