data_2h3o_residue save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID ? _Software.ID 1 _Software.Name MolProbity _Software.Version 4.0 _Software.Details . save_ save_CYRANGE _Software.Sf_category software _Software.Sf_framecode CYRANGE _Software.Entry_ID ? _Software.ID 2 _Software.Name CYRANGE _Software.Version 2.0 _Software.Details . save_ save_Structure_validation_residue _Structure_validation_residue.Sf_category structure_validation _Structure_validation_residue.Sf_framecode Structure_validation_residue _Structure_validation_residue.Entry_ID ? _Structure_validation_residue.List_ID 1 _Structure_validation_residue.PDB_accession_code 2h3o _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . . . -83.7 -33.3 25.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.132 0.492 . . . . 0.0 110.491 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' VAL . . . . . . . . . . . . . . . -70.8 -41.27 77.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.507 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . . . -59.19 -59.93 3.14 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.518 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LEU . . . . . 0.521 ' O ' ' N ' ' A' ' 34' ' ' VAL . . . -44.13 -49.03 9.14 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.503 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.557 ' O ' ' N ' ' A' ' 35' ' ' GLY . . . -65.27 -40.65 94.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.526 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -66.77 -50.46 47.79 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . . . -75.57 -30.36 21.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.172 0.51 . . . . 0.0 110.52 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' VAL . . . . . 0.521 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . -85.99 -27.29 6.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.459 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . 0.557 ' N ' ' O ' ' A' ' 31' ' ' LEU . . . -82.31 -47.35 6.12 Favored Glycine 0 CA--C 1.521 0.407 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . . . -62.6 -44.72 95.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.117 0.484 . . . . 0.0 110.511 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . . . -55.72 -30.53 61.31 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.458 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ALA . . . . . 1.113 ' O ' ' N ' ' A' ' 42' ' ' TYR . . . -74.42 -39.92 62.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.51 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . . . -63.27 -43.26 98.45 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . . . -85.97 -25.33 26.09 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -126.65 13.87 6.83 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.496 -1.042 . . . . 0.0 110.496 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' TYR . . . . . 1.113 ' N ' ' O ' ' A' ' 38' ' ' ALA . . . -127.64 -22.79 3.54 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.104 0.478 . . . . 0.0 110.482 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -120.45 -6.1 9.8 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.487 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . . . 53.32 25.35 4.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.514 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' TYR . . . . . . . . . . . . . . . -125.49 168.37 13.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . . . -85.47 -46.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.525 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . . . -140.61 117.91 11.37 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.497 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' LEU . . . . . 0.63 ' CA ' ' H ' ' A' ' 52' ' ' ALA . . . -88.46 106.17 11.8 Favored Pre-proline 0 C--N 1.33 -0.272 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.509 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . . . -49.15 -20.83 3.65 Favored 'Trans proline' 0 N--CA 1.46 -0.464 0 C-N-CA 122.313 2.009 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -120.53 -44.43 2.46 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.529 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . . . -85.98 -45.75 11.18 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.488 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ALA . . . . . 0.63 ' H ' ' CA ' ' A' ' 48' ' ' LEU . . . -55.12 -59.98 4.01 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.487 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . . . -44.95 -40.98 2.22 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.482 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . . . -63.67 -43.15 97.53 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.48 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ILE . . . . . . . . . . . . . . . -68.99 -48.05 72.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -65.11 -55.82 19.49 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.526 -1.03 . . . . 0.0 110.526 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . . . -61.63 -48.73 79.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.146 0.498 . . . . 0.0 110.477 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . . . -58.64 -44.12 89.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.534 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . . . -56.45 -59.99 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . . . -44.03 -40.23 4.66 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -58.14 -42.33 85.64 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.496 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' ILE . . . . . . . . . . . . . . . -65.46 -41.75 91.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.533 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . . . -63.92 -59.99 3.82 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.454 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . . . -50.95 -44.34 60.46 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.479 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . . . -51.63 -34.83 39.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.485 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . 0.872 ' O ' ' O ' ' A' ' 69' ' ' ASP . . . -83.67 -31.68 26.01 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.485 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . . . -70.94 -63.47 1.09 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.499 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ALA . . . . . . . . . . . . . . . -77.81 6.47 7.47 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.454 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ASP . . . . . 0.872 ' O ' ' O ' ' A' ' 66' ' ' ARG . . . -159.96 166.35 30.25 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.479 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . . . -83.7 -33.3 25.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.132 0.492 . . . . 0.0 110.491 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' VAL . . . . . . . . . . . . . . . -70.8 -41.27 77.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.507 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . . . -59.19 -59.93 3.14 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.518 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LEU . . . . . 0.521 ' O ' ' N ' ' A' ' 34' ' ' VAL . . . -44.13 -49.03 9.14 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.503 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.557 ' O ' ' N ' ' A' ' 35' ' ' GLY . . . -65.27 -40.65 94.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.526 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -66.77 -50.46 47.79 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . . . -75.57 -30.36 21.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.172 0.51 . . . . 0.0 110.52 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' VAL . . . . . 0.521 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . -85.99 -27.29 6.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.459 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLY . . . . . 0.557 ' N ' ' O ' ' A' ' 31' ' ' LEU . . . -82.31 -47.35 6.12 Favored Glycine 0 CA--C 1.521 0.407 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . . . -62.6 -44.72 95.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.117 0.484 . . . . 0.0 110.511 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . . . -55.72 -30.53 61.31 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.458 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ALA . . . . . 1.113 ' O ' ' N ' ' A' ' 42' ' ' TYR . . . -74.42 -39.92 62.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.51 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . . . -63.27 -43.26 98.45 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . . . -85.97 -25.33 26.09 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -126.65 13.87 6.83 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.496 -1.042 . . . . 0.0 110.496 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' TYR . . . . . 1.113 ' N ' ' O ' ' A' ' 38' ' ' ALA . . . -127.64 -22.79 3.54 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.104 0.478 . . . . 0.0 110.482 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -120.45 -6.1 9.8 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.487 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . . . 53.32 25.35 4.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.514 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' TYR . . . . . . . . . . . . . . . -125.49 168.37 13.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . . . -85.47 -46.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.525 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . . . -140.61 117.91 11.37 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.497 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' LEU . . . . . 0.652 ' CA ' ' H ' ' A' ' 52' ' ' ALA . . . -88.46 106.17 11.8 Favored Pre-proline 0 C--N 1.33 -0.272 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.509 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . . . -49.15 -20.83 3.65 Favored 'Trans proline' 0 N--CA 1.46 -0.464 0 C-N-CA 122.313 2.009 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -120.53 -44.43 2.46 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.529 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . . . -85.98 -45.75 11.18 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.488 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ALA . . . . . 0.652 ' H ' ' CA ' ' A' ' 48' ' ' LEU . . . -55.12 -59.98 4.01 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.487 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . . . -44.95 -40.98 2.22 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.482 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . . . -63.67 -43.15 97.53 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.48 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ILE . . . . . . . . . . . . . . . -68.99 -48.05 72.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -65.11 -55.82 19.49 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.526 -1.03 . . . . 0.0 110.526 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . . . -61.63 -48.73 79.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.146 0.498 . . . . 0.0 110.477 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . . . -58.64 -44.12 89.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.534 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . . . -56.45 -59.99 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . . . -44.03 -40.23 4.66 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -58.14 -42.33 85.64 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.496 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' ILE . . . . . . . . . . . . . . . -65.46 -41.75 91.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.533 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . . . -63.92 -59.99 3.82 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.454 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . . . -50.95 -44.34 60.46 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.479 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . . . -51.63 -34.83 39.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.485 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ARG . . . . . 0.872 ' O ' ' O ' ' A' ' 69' ' ' ASP . . . -83.67 -31.68 26.01 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.485 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . . . -70.94 -63.47 1.09 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.499 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ALA . . . . . . . . . . . . . . . -77.81 6.47 7.47 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.454 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ASP . . . . . 0.872 ' O ' ' O ' ' A' ' 66' ' ' ARG . . . -159.96 166.35 30.25 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.479 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' VAL . . . . . . . . . . . . . . . . . . . . 0 C--O 1.23 0.065 . . . . . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . . . -83.7 -33.3 25.17 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-O 121.132 0.492 . . . . 0.0 110.491 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' VAL . . . . . . . . . . . . . . . -70.8 -41.27 77.37 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.248 0 CA-C-N 115.6 -0.727 . . . . 0.0 110.507 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . . . -59.19 -59.93 3.14 Favored 'Isoleucine or valine' 0 C--N 1.331 -0.231 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.518 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LEU . . . . . 0.521 ' O ' ' N ' ' A' ' 34' ' ' VAL . . . -44.13 -49.03 9.14 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.628 -0.715 . . . . 0.0 110.503 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.557 ' O ' ' N ' ' A' ' 35' ' ' GLY . . . -65.27 -40.65 94.21 Favored 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 115.62 -0.718 . . . . 0.0 110.526 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . . . . . . . . . . . -66.77 -50.46 47.79 Favored Glycine 0 CA--C 1.52 0.368 0 N-CA-C 110.488 -1.045 . . . . 0.0 110.488 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . . . -75.57 -30.36 21.84 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.259 0 CA-C-O 121.172 0.51 . . . . 0.0 110.52 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' VAL . . . . . 0.521 ' N ' ' O ' ' A' ' 30' ' ' LEU . . . -85.99 -27.29 6.23 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.268 0 CA-C-N 115.56 -0.745 . . . . 0.0 110.459 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . 0.557 ' N ' ' O ' ' A' ' 31' ' ' LEU . . . -82.31 -47.35 6.12 Favored Glycine 0 CA--C 1.521 0.407 0 N-CA-C 110.466 -1.054 . . . . 0.0 110.466 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . . . -62.6 -44.72 95.59 Favored 'General case' 0 C--N 1.33 -0.278 0 CA-C-O 121.117 0.484 . . . . 0.0 110.511 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' SER . . . . . . . . . . . . . . . -55.72 -30.53 61.31 Favored 'General case' 0 C--N 1.329 -0.3 0 CA-C-N 115.572 -0.74 . . . . 0.0 110.458 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ALA . . . . . 1.113 ' O ' ' N ' ' A' ' 42' ' ' TYR . . . -74.42 -39.92 62.3 Favored 'General case' 0 C--N 1.33 -0.264 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.51 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LEU . . . . . . . . . . . . . . . -63.27 -43.26 98.45 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.589 -0.732 . . . . 0.0 110.503 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' THR . . . . . . . . . . . . . . . -85.97 -25.33 26.09 Favored 'General case' 0 C--N 1.33 -0.268 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.477 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -126.65 13.87 6.83 Favored Glycine 0 CA--C 1.52 0.365 0 N-CA-C 110.496 -1.042 . . . . 0.0 110.496 -179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' TYR . . . . . 1.113 ' N ' ' O ' ' A' ' 38' ' ' ALA . . . -127.64 -22.79 3.54 Favored 'General case' 0 C--N 1.33 -0.248 0 CA-C-O 121.104 0.478 . . . . 0.0 110.482 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LEU . . . . . . . . . . . . . . . -120.45 -6.1 9.8 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.631 -0.713 . . . . 0.0 110.487 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ASP . . . . . . . . . . . . . . . 53.32 25.35 4.42 Favored 'General case' 0 C--N 1.33 -0.279 0 CA-C-N 115.621 -0.718 . . . . 0.0 110.514 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' TYR . . . . . . . . . . . . . . . -125.49 168.37 13.72 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.557 -0.747 . . . . 0.0 110.485 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . . . . . . . . . . . -85.47 -46.05 17.16 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.254 0 CA-C-N 115.594 -0.73 . . . . 0.0 110.525 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . . . . . . . . . . . -140.61 117.91 11.37 Favored 'General case' 0 C--N 1.33 -0.27 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.497 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' LEU . . . . . 0.652 ' CA ' ' H ' ' A' ' 52' ' ' ALA . . . -88.46 106.17 11.8 Favored Pre-proline 0 C--N 1.33 -0.272 0 CA-C-N 115.588 -0.733 . . . . 0.0 110.509 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . . . -49.15 -20.83 3.65 Favored 'Trans proline' 0 N--CA 1.46 -0.464 0 C-N-CA 122.313 2.009 . . . . 0.0 110.496 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -120.53 -44.43 2.46 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.568 -0.742 . . . . 0.0 110.529 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LEU . . . . . . . . . . . . . . . -85.98 -45.75 11.18 Favored 'General case' 0 C--N 1.33 -0.276 0 CA-C-N 115.63 -0.714 . . . . 0.0 110.488 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ALA . . . . . 0.652 ' H ' ' CA ' ' A' ' 48' ' ' LEU . . . -55.12 -59.98 4.01 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 115.612 -0.722 . . . . 0.0 110.487 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . . . -44.95 -40.98 2.22 Favored 'Isoleucine or valine' 0 C--N 1.329 -0.289 0 CA-C-N 115.626 -0.715 . . . . 0.0 110.482 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . . . -63.67 -43.15 97.53 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.48 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ILE . . . . . . . . . . . . . . . -68.99 -48.05 72.21 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.27 0 CA-C-N 115.607 -0.724 . . . . 0.0 110.49 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . -65.11 -55.82 19.49 Favored Glycine 0 CA--C 1.52 0.377 0 N-CA-C 110.526 -1.03 . . . . 0.0 110.526 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LEU . . . . . . . . . . . . . . . -61.63 -48.73 79.55 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-O 121.146 0.498 . . . . 0.0 110.477 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' THR . . . . . . . . . . . . . . . -58.64 -44.12 89.98 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.584 -0.734 . . . . 0.0 110.534 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' ILE . . . . . . . . . . . . . . . -56.45 -59.99 2.36 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.269 0 CA-C-N 115.576 -0.738 . . . . 0.0 110.487 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . . . . . . . . . . . -44.03 -40.23 4.66 Favored 'General case' 0 C--N 1.329 -0.297 0 CA-C-N 115.617 -0.72 . . . . 0.0 110.495 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -58.14 -42.33 85.64 Favored 'General case' 0 C--N 1.33 -0.26 0 CA-C-N 115.625 -0.716 . . . . 0.0 110.496 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' ILE . . . . . . . . . . . . . . . -65.46 -41.75 91.72 Favored 'Isoleucine or valine' 0 C--N 1.33 -0.282 0 CA-C-N 115.619 -0.719 . . . . 0.0 110.533 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' GLN . . . . . . . . . . . . . . . -63.92 -59.99 3.82 Favored 'General case' 0 C--N 1.331 -0.232 0 CA-C-N 115.59 -0.732 . . . . 0.0 110.454 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . . . . . . . . . . . -50.95 -44.34 60.46 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.638 -0.71 . . . . 0.0 110.479 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . . . -51.63 -34.83 39.49 Favored 'General case' 0 C--N 1.33 -0.246 0 CA-C-N 115.616 -0.72 . . . . 0.0 110.485 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . 0.872 ' O ' ' O ' ' A' ' 69' ' ' ASP . . . -83.67 -31.68 26.01 Favored 'General case' 0 C--N 1.331 -0.238 0 CA-C-N 115.609 -0.723 . . . . 0.0 110.485 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' GLN . . . . . . . . . . . . . . . -70.94 -63.47 1.09 Allowed 'General case' 0 C--N 1.33 -0.253 0 CA-C-N 115.618 -0.719 . . . . 0.0 110.499 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ALA . . . . . . . . . . . . . . . -77.81 6.47 7.47 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 115.619 -0.718 . . . . 0.0 110.454 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ASP . . . . . 0.872 ' O ' ' O ' ' A' ' 66' ' ' ARG . . . -159.96 166.35 30.25 Favored 'General case' 0 C--N 1.33 -0.239 0 CA-C-N 115.602 -0.727 . . . . 0.0 110.479 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.33 -0.249 0 CA-C-N 115.6 -0.727 . . . . 0.0 . 179.962 . . . . . . . . 0 0 . 1 stop_ save_