data_1bba_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 1bba _Structure_validation_residue.Date_analyzed 2016-10-06 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 ' 1' ' ' ALA . . . . . 0.844 ' N ' ' CD ' ' A' ' 2' ' ' PRO . . . . . . . . 1 CA--C 1.685 6.156 2 N-CA-C 90.94 -7.43 . . . . 0.0 90.94 . . . . . . . . . 3 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 0.921 ' CG ' ' CE1' ' A' ' 27' ' ' TYR . 26.1 Cg_endo -84.15 133.71 5.73 Favored 'Trans proline' 1 N--CA 1.381 -5.121 2 N-CA-C 75.455 -14.094 . . . . 0.0 75.455 140.977 . . . . . . . . 4 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' LEU . . . . . 0.576 ' O ' ' O ' ' A' ' 4' ' ' GLU 0.879 0.1 OUTLIER -130.76 93.57 3.45 Favored 'General case' 2 N--CA 1.349 -5.521 5 CA-C-N 88.158 -13.201 . . . . 0.0 75.97 179.138 . . . . . . . . 6 4 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . 0.576 ' O ' ' O ' ' A' ' 3' ' ' LEU 0.354 0.8 OUTLIER -4.23 166.95 0.0 OUTLIER Pre-proline 2 N--CA 1.192 -13.355 4 CA-C-N 86.525 -13.943 . . . . 0.0 104.561 171.378 . . . . . . . . 6 4 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PRO . . . . . 0.43 ' CD ' ' CB ' ' A' ' 4' ' ' GLU . 13.2 Cg_exo -68.99 -174.91 0.83 Allowed 'Trans proline' 2 N--CA 1.325 -8.415 4 CA-C-N 97.033 -7.167 . . . . 0.0 99.836 175.855 . . . . . . . . 4 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . 0.522 ' O ' ' CE1' ' A' ' 20' ' ' TYR 0.315 0.2 OUTLIER -135.31 137.48 42.5 Favored 'General case' 2 CA--C 1.369 -6.019 2 CA-C-N 97.497 -8.956 . . . . 0.0 109.154 -178.405 . . . . . . . . 6 4 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.491 ' HB2' ' CE1' ' A' ' 20' ' ' TYR 0.355 86.0 t80 -131.34 130.25 22.53 Favored Pre-proline 0 C--N 1.262 -3.231 2 O-C-N 131.986 5.803 . . . . 0.0 104.179 -179.484 . . . . . . . . 4 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 79.9 Cg_exo -46.49 -82.88 0.02 OUTLIER 'Trans proline' 0 C--N 1.28 -3.058 0 O-C-N 124.535 1.808 . . . . 0.0 111.355 168.801 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -179.92 -16.68 0.03 OUTLIER Glycine 1 CA--C 1.418 -6.009 1 C-N-CA 112.301 -4.761 . . . . 0.0 105.17 -178.111 . . . . . . . . 3 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -170.07 -56.44 0.02 OUTLIER 'General case' 1 CA--C 1.361 -6.309 1 C-N-CA 110.221 -4.591 . . . . 0.0 118.343 -179.65 . . . . . . . . 4 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ASN . . . . . . . . . . . . 0.311 0.4 OUTLIER 178.14 87.62 0.01 OUTLIER 'General case' 2 CA--C 1.358 -6.436 3 CA-C-N 104.898 -5.592 . . . . 0.0 105.726 -177.215 . . . . . . . . 5 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.718 ' HB1' ' CG ' ' A' ' 16' ' ' GLN 0.394 . . -56.01 -75.14 0.04 OUTLIER 'General case' 1 C--N 1.228 -4.685 2 CA-C-N 97.097 -9.138 . . . . 0.0 102.934 178.599 . . . . . . . . 5 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . 0.388 60.5 p -136.38 177.67 2.09 Favored Pre-proline 0 C--N 1.284 -2.28 1 N-CA-C 98.166 -4.753 . . . . 0.0 98.166 179.83 . . . . . . . . 3 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 8.1 Cg_endo -70.41 44.63 0.48 Allowed 'Trans proline' 0 N--CA 1.498 1.757 0 C-N-CA 123.972 3.114 . . . . 0.0 116.031 -174.667 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 18' ' ' ALA . 5.1 pt-20 -170.34 -26.44 0.02 OUTLIER 'General case' 1 CA--C 1.398 -4.881 0 CA-C-O 124.457 2.075 . . . . 0.0 113.464 -178.745 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . 0.718 ' CG ' ' HB1' ' A' ' 12' ' ' ALA 0.381 71.2 mm-40 -51.36 -38.15 51.74 Favored 'General case' 1 CA--C 1.413 -4.294 0 C-N-CA 112.55 -3.66 . . . . 0.0 117.316 -179.355 . . . . . . . . 4 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . 0.378 1.2 mtt -55.03 -43.44 73.74 Favored 'General case' 0 C--N 1.268 -2.974 2 CA-C-N 104.614 -5.721 . . . . 0.0 108.689 178.946 . . . . . . . . 3 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 15' ' ' GLU . . . -55.29 -58.92 5.73 Favored 'General case' 0 CA--C 1.481 -1.695 0 O-C-N 126.192 2.183 . . . . 0.0 107.794 -177.88 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.64 -53.43 9.25 Favored 'General case' 0 C--N 1.279 -2.483 0 CA-C-O 127.318 3.437 . . . . 0.0 114.782 179.376 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.522 ' CE1' ' O ' ' A' ' 6' ' ' GLU . 60.9 t80 -54.57 -49.36 70.54 Favored 'General case' 0 C--N 1.269 -2.913 1 CA-C-N 106.956 -4.656 . . . . 0.0 112.124 -179.753 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -55.51 -44.32 76.49 Favored 'General case' 0 C--N 1.297 -1.701 0 C-N-CA 118.519 -1.272 . . . . 0.0 107.616 -179.722 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.58 -37.46 68.09 Favored 'General case' 0 N--CA 1.494 1.742 0 CA-C-O 121.905 0.86 . . . . 0.0 109.957 179.536 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -64.13 -44.13 93.15 Favored 'General case' 0 CA--C 1.477 -1.842 0 C-N-CA 117.797 -1.561 . . . . 0.0 111.557 179.617 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.522 ' O ' ' HB3' ' A' ' 27' ' ' TYR 0.265 0.0 OUTLIER -76.19 -30.47 58.04 Favored 'General case' 0 CA--C 1.469 -2.142 1 C-N-CA 109.305 -4.958 . . . . 0.0 110.856 179.91 . . . . . . . . 5 4 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ARG . . . . . 0.433 ' C ' ' O ' ' A' ' 24' ' ' LEU 0.354 47.8 ttt180 -49.63 -35.95 22.87 Favored 'General case' 0 C--N 1.272 -2.763 0 C-N-CA 115.113 -2.635 . . . . 0.0 113.163 179.727 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . 0.331 30.5 ttt180 -69.38 -40.84 77.18 Favored 'General case' 0 C--N 1.268 -2.958 0 CA-C-N 109.897 -3.32 . . . . 0.0 107.557 179.3 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' TYR . . . . . 0.921 ' CE1' ' CG ' ' A' ' 2' ' ' PRO . 3.7 t80 -53.07 -59.78 4.11 Favored 'General case' 0 C--N 1.293 -1.877 0 CA-C-N 110.606 -2.997 . . . . 0.0 112.98 -178.931 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.97 -49.24 27.89 Favored 'Isoleucine or valine' 0 C--N 1.294 -1.807 0 CA-C-N 114.14 -1.391 . . . . 0.0 110.599 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.4 t-20 -43.39 -47.46 6.89 Favored 'General case' 0 C--N 1.288 -2.076 0 CA-C-N 111.943 -2.389 . . . . 0.0 112.207 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' MET . . . . . 0.539 ' O ' ' HD2' ' A' ' 33' ' ' ARG . 2.0 ttt -62.49 -51.94 65.47 Favored 'General case' 0 C--N 1.281 -2.402 1 CA-C-N 108.267 -4.061 . . . . 0.0 113.873 -179.593 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . 0.492 ' CD2' ' CE1' ' A' ' 27' ' ' TYR 0.407 1.0 OUTLIER -68.04 -43.59 78.36 Favored 'General case' 0 N--CA 1.506 2.361 0 N-CA-C 119.512 3.153 . . . . 0.0 119.512 -179.697 . . . . . . . . 4 4 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' THR . . . . . 0.787 ' O ' ' CG ' ' A' ' 33' ' ' ARG 0.69 0.4 OUTLIER -72.83 162.12 29.87 Favored 'General case' 1 CA--C 1.395 -5.0 1 N-CA-C 89.282 -8.044 . . . . 0.0 89.282 177.384 . . . . . . . . 6 4 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ARG . . . . . 0.787 ' CG ' ' O ' ' A' ' 32' ' ' THR 0.937 23.4 mtp180 152.77 107.21 0.0 OUTLIER Pre-proline 2 CA--C 1.355 -6.544 4 N-CA-C 75.97 -12.974 . . . . 0.0 75.97 179.152 . . . . . . . . 5 3 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' PRO . . . . . 0.551 ' CB ' ' OXT' ' A' ' 36' ' ' TYR 0.374 23.1 Cg_endo -86.89 156.95 8.71 Favored 'Trans proline' 2 N--CA 1.204 -15.523 5 N-CA-C 86.981 -9.661 . . . . 0.0 86.981 173.697 . . . . . . . . 5 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ARG . . . . . 0.769 ' NH2' ' HB2' ' A' ' 36' ' ' TYR 0.373 0.0 OUTLIER -144.68 118.14 9.09 Favored 'General case' 3 N--CA 1.155 -15.222 4 CA-C-N 81.826 -16.079 . . . . 0.0 84.273 173.274 . . . . . . . . 6 4 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' TYR . . . . . 1.443 ' HD2' ' CD2' ' A' ' 36' ' ' TYR 0.369 8.7 t80 . . . . . 0 N--CA 1.398 -3.055 2 CA-C-N 94.228 -10.442 . . . . 0.0 106.483 178.789 . . . . . . . . 3 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.873 ' H2 ' ' HD2' ' A' ' 2' ' ' PRO . . . . . . . . 1 CA--C 1.685 6.156 2 N-CA-C 90.94 -7.43 . . . . 0.0 90.94 . . . . . . . . . 3 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 1.411 ' HG3' ' CE1' ' A' ' 27' ' ' TYR . 26.1 Cg_endo -84.15 133.71 5.73 Favored 'Trans proline' 1 N--CA 1.381 -5.121 2 N-CA-C 75.455 -14.094 . . . . 0.0 75.455 140.977 . . . . . . . . 4 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' LEU . . . . . 0.639 HD23 ' O ' ' A' ' 1' ' ' ALA 0.879 0.1 OUTLIER -130.76 93.57 3.45 Favored 'General case' 2 N--CA 1.349 -5.521 5 CA-C-N 88.158 -13.201 . . . . 0.0 75.97 179.138 . . . . . . . . 6 4 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . 0.576 ' O ' ' O ' ' A' ' 3' ' ' LEU 0.354 0.8 OUTLIER -4.23 166.95 0.0 OUTLIER Pre-proline 2 N--CA 1.192 -13.355 4 CA-C-N 86.525 -13.943 . . . . 0.0 104.561 171.378 . . . . . . . . 6 4 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PRO . . . . . 0.449 ' HD3' ' HA ' ' A' ' 4' ' ' GLU . 13.2 Cg_exo -68.99 -174.91 0.83 Allowed 'Trans proline' 2 N--CA 1.325 -8.415 4 CA-C-N 97.033 -7.167 . . . . 0.0 99.836 175.855 . . . . . . . . 4 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLU . . . . . 0.522 ' O ' ' CE1' ' A' ' 20' ' ' TYR 0.315 0.2 OUTLIER -135.31 137.48 42.5 Favored 'General case' 2 CA--C 1.369 -6.019 2 CA-C-N 97.497 -8.956 . . . . 0.0 109.154 -178.405 . . . . . . . . 6 4 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.404 ' HB2' ' CE1' ' A' ' 20' ' ' TYR 0.355 86.0 t80 -131.34 130.25 22.53 Favored Pre-proline 0 C--N 1.262 -3.231 2 O-C-N 131.986 5.803 . . . . 0.0 104.179 -179.484 . . . . . . . . 4 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 79.9 Cg_exo -46.49 -82.88 0.02 OUTLIER 'Trans proline' 0 C--N 1.28 -3.058 0 O-C-N 124.535 1.808 . . . . 0.0 111.355 168.801 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . 0.405 ' H ' ' H ' ' A' ' 10' ' ' ASP . . . -179.92 -16.68 0.03 OUTLIER Glycine 1 CA--C 1.418 -6.009 1 C-N-CA 112.301 -4.761 . . . . 0.0 105.17 -178.111 . . . . . . . . 4 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.434 ' HB3' ' OD1' ' A' ' 11' ' ' ASN . 0.2 OUTLIER -170.07 -56.44 0.02 OUTLIER 'General case' 1 CA--C 1.361 -6.309 1 C-N-CA 110.221 -4.591 . . . . 0.0 118.343 -179.65 . . . . . . . . 5 4 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ASN . . . . . 0.434 ' OD1' ' HB3' ' A' ' 10' ' ' ASP 0.311 0.4 OUTLIER 178.14 87.62 0.01 OUTLIER 'General case' 2 CA--C 1.358 -6.436 3 CA-C-N 104.898 -5.592 . . . . 0.0 105.726 -177.215 . . . . . . . . 6 4 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 1.06 ' CB ' ' HG3' ' A' ' 16' ' ' GLN 0.394 . . -56.01 -75.14 0.04 OUTLIER 'General case' 1 C--N 1.228 -4.685 2 CA-C-N 97.097 -9.138 . . . . 0.0 102.934 178.599 . . . . . . . . 5 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . 0.388 60.5 p -136.38 177.67 2.09 Favored Pre-proline 0 C--N 1.284 -2.28 1 N-CA-C 98.166 -4.753 . . . . 0.0 98.166 179.83 . . . . . . . . 3 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 8.1 Cg_endo -70.41 44.63 0.48 Allowed 'Trans proline' 0 N--CA 1.498 1.757 0 C-N-CA 123.972 3.114 . . . . 0.0 116.031 -174.667 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 18' ' ' ALA . 5.1 pt-20 -170.34 -26.44 0.02 OUTLIER 'General case' 1 CA--C 1.398 -4.881 0 CA-C-O 124.457 2.075 . . . . 0.0 113.464 -178.745 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . 1.06 ' HG3' ' CB ' ' A' ' 12' ' ' ALA 0.381 71.2 mm-40 -51.36 -38.15 51.74 Favored 'General case' 1 CA--C 1.413 -4.294 0 C-N-CA 112.55 -3.66 . . . . 0.0 117.316 -179.355 . . . . . . . . 4 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . 0.378 1.2 mtt -55.03 -43.44 73.74 Favored 'General case' 0 C--N 1.268 -2.974 2 CA-C-N 104.614 -5.721 . . . . 0.0 108.689 178.946 . . . . . . . . 3 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 15' ' ' GLU . . . -55.29 -58.92 5.73 Favored 'General case' 0 CA--C 1.481 -1.695 0 O-C-N 126.192 2.183 . . . . 0.0 107.794 -177.88 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.64 -53.43 9.25 Favored 'General case' 0 C--N 1.279 -2.483 0 CA-C-O 127.318 3.437 . . . . 0.0 114.782 179.376 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.522 ' CE1' ' O ' ' A' ' 6' ' ' GLU . 60.9 t80 -54.57 -49.36 70.54 Favored 'General case' 0 C--N 1.269 -2.913 1 CA-C-N 106.956 -4.656 . . . . 0.0 112.124 -179.753 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -55.51 -44.32 76.49 Favored 'General case' 0 C--N 1.297 -1.701 0 C-N-CA 118.519 -1.272 . . . . 0.0 107.616 -179.722 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.58 -37.46 68.09 Favored 'General case' 0 N--CA 1.494 1.742 0 CA-C-O 121.905 0.86 . . . . 0.0 109.957 179.536 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -64.13 -44.13 93.15 Favored 'General case' 0 CA--C 1.477 -1.842 0 C-N-CA 117.797 -1.561 . . . . 0.0 111.557 179.617 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.567 ' O ' ' HB3' ' A' ' 27' ' ' TYR 0.265 0.0 OUTLIER -76.19 -30.47 58.04 Favored 'General case' 0 CA--C 1.469 -2.142 1 C-N-CA 109.305 -4.958 . . . . 0.0 110.856 179.91 . . . . . . . . 5 4 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ARG . . . . . 0.433 ' C ' ' O ' ' A' ' 24' ' ' LEU 0.354 47.8 ttt180 -49.63 -35.95 22.87 Favored 'General case' 0 C--N 1.272 -2.763 0 C-N-CA 115.113 -2.635 . . . . 0.0 113.163 179.727 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . 0.331 30.5 ttt180 -69.38 -40.84 77.18 Favored 'General case' 0 C--N 1.268 -2.958 0 CA-C-N 109.897 -3.32 . . . . 0.0 107.557 179.3 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' TYR . . . . . 1.411 ' CE1' ' HG3' ' A' ' 2' ' ' PRO . 3.7 t80 -53.07 -59.78 4.11 Favored 'General case' 0 C--N 1.293 -1.877 0 CA-C-N 110.606 -2.997 . . . . 0.0 112.98 -178.931 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.97 -49.24 27.89 Favored 'Isoleucine or valine' 0 C--N 1.294 -1.807 0 CA-C-N 114.14 -1.391 . . . . 0.0 110.599 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.4 t-20 -43.39 -47.46 6.89 Favored 'General case' 0 C--N 1.288 -2.076 0 CA-C-N 111.943 -2.389 . . . . 0.0 112.207 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' MET . . . . . 0.548 ' O ' ' HD2' ' A' ' 33' ' ' ARG . 2.0 ttt -62.49 -51.94 65.47 Favored 'General case' 0 C--N 1.281 -2.402 1 CA-C-N 108.267 -4.061 . . . . 0.0 113.873 -179.593 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . 0.948 HD21 ' CE1' ' A' ' 27' ' ' TYR 0.407 1.0 OUTLIER -68.04 -43.59 78.36 Favored 'General case' 0 N--CA 1.506 2.361 0 N-CA-C 119.512 3.153 . . . . 0.0 119.512 -179.697 . . . . . . . . 4 4 . 1 . 001 nuclear build full ' A' A ' 32' ' ' THR . . . . . 1.155 ' O ' ' HG3' ' A' ' 33' ' ' ARG 0.69 0.4 OUTLIER -72.83 162.12 29.87 Favored 'General case' 1 CA--C 1.395 -5.0 1 N-CA-C 89.282 -8.044 . . . . 0.0 89.282 177.384 . . . . . . . . 6 4 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ARG . . . . . 1.155 ' HG3' ' O ' ' A' ' 32' ' ' THR 0.937 23.4 mtp180 152.77 107.21 0.0 OUTLIER Pre-proline 2 CA--C 1.355 -6.544 4 N-CA-C 75.97 -12.974 . . . . 0.0 75.97 179.152 . . . . . . . . 5 3 . 1 . 001 nuclear build full ' A' A ' 34' ' ' PRO . . . . . 0.95 ' HB2' ' OXT' ' A' ' 36' ' ' TYR 0.374 23.1 Cg_endo -86.89 156.95 8.71 Favored 'Trans proline' 2 N--CA 1.204 -15.523 5 N-CA-C 86.981 -9.661 . . . . 0.0 86.981 173.697 . . . . . . . . 5 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ARG . . . . . 0.793 ' NH2' ' HB2' ' A' ' 36' ' ' TYR 0.373 0.0 OUTLIER -144.68 118.14 9.09 Favored 'General case' 3 N--CA 1.155 -15.222 4 CA-C-N 81.826 -16.079 . . . . 0.0 84.273 173.274 . . . . . . . . 6 4 . 1 . 001 nuclear build full ' A' A ' 36' ' ' TYR . . . . . 0.95 ' OXT' ' HB2' ' A' ' 34' ' ' PRO 0.369 8.7 t80 . . . . . 0 N--CA 1.398 -3.055 2 CA-C-N 94.228 -10.442 . . . . 0.0 106.483 178.789 . . . . . . . . 3 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.873 ' H2 ' ' HD2' ' A' ' 2' ' ' PRO . . . . . . . . 1 CA--C 1.685 6.156 2 N-CA-C 90.94 -7.43 . . . . 0.0 90.94 . . . . . . . . . 3 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 1.411 ' HG3' ' CE1' ' A' ' 27' ' ' TYR . 26.1 Cg_endo -84.15 133.71 5.73 Favored 'Trans proline' 1 N--CA 1.381 -5.121 2 N-CA-C 75.455 -14.094 . . . . 0.0 75.455 140.977 . . . . . . . . 4 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' LEU . . . . . 0.639 HD23 ' O ' ' A' ' 1' ' ' ALA 0.879 0.1 OUTLIER -130.76 93.57 3.45 Favored 'General case' 2 N--CA 1.349 -5.521 5 CA-C-N 88.158 -13.201 . . . . 0.0 75.97 179.138 . . . . . . . . 6 4 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . 0.576 ' O ' ' O ' ' A' ' 3' ' ' LEU 0.354 0.8 OUTLIER -4.23 166.95 0.0 OUTLIER Pre-proline 2 N--CA 1.192 -13.355 4 CA-C-N 86.525 -13.943 . . . . 0.0 104.561 171.378 . . . . . . . . 6 4 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PRO . . . . . 0.449 ' HD3' ' HA ' ' A' ' 4' ' ' GLU . 13.2 Cg_exo -68.99 -174.91 0.83 Allowed 'Trans proline' 2 N--CA 1.325 -8.415 4 CA-C-N 97.033 -7.167 . . . . 0.0 99.836 175.855 . . . . . . . . 4 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . 0.522 ' O ' ' CE1' ' A' ' 20' ' ' TYR 0.315 0.2 OUTLIER -135.31 137.48 42.5 Favored 'General case' 2 CA--C 1.369 -6.019 2 CA-C-N 97.497 -8.956 . . . . 0.0 109.154 -178.405 . . . . . . . . 6 4 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.404 ' HB2' ' CE1' ' A' ' 20' ' ' TYR 0.355 86.0 t80 -131.34 130.25 22.53 Favored Pre-proline 0 C--N 1.262 -3.231 2 O-C-N 131.986 5.803 . . . . 0.0 104.179 -179.484 . . . . . . . . 4 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' PRO . . . . . . . . . . . . . 79.9 Cg_exo -46.49 -82.88 0.02 OUTLIER 'Trans proline' 0 C--N 1.28 -3.058 0 O-C-N 124.535 1.808 . . . . 0.0 111.355 168.801 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . 0.405 ' H ' ' H ' ' A' ' 10' ' ' ASP . . . -179.92 -16.68 0.03 OUTLIER Glycine 1 CA--C 1.418 -6.009 1 C-N-CA 112.301 -4.761 . . . . 0.0 105.17 -178.111 . . . . . . . . 4 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.434 ' HB3' ' OD1' ' A' ' 11' ' ' ASN . 0.2 OUTLIER -170.07 -56.44 0.02 OUTLIER 'General case' 1 CA--C 1.361 -6.309 1 C-N-CA 110.221 -4.591 . . . . 0.0 118.343 -179.65 . . . . . . . . 5 4 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ASN . . . . . 0.434 ' OD1' ' HB3' ' A' ' 10' ' ' ASP 0.311 0.4 OUTLIER 178.14 87.62 0.01 OUTLIER 'General case' 2 CA--C 1.358 -6.436 3 CA-C-N 104.898 -5.592 . . . . 0.0 105.726 -177.215 . . . . . . . . 6 4 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 1.06 ' CB ' ' HG3' ' A' ' 16' ' ' GLN 0.394 . . -56.01 -75.14 0.04 OUTLIER 'General case' 1 C--N 1.228 -4.685 2 CA-C-N 97.097 -9.138 . . . . 0.0 102.934 178.599 . . . . . . . . 5 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . 0.388 60.5 p -136.38 177.67 2.09 Favored Pre-proline 0 C--N 1.284 -2.28 1 N-CA-C 98.166 -4.753 . . . . 0.0 98.166 179.83 . . . . . . . . 3 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' PRO . . . . . . . . . . . . . 8.1 Cg_endo -70.41 44.63 0.48 Allowed 'Trans proline' 0 N--CA 1.498 1.757 0 C-N-CA 123.972 3.114 . . . . 0.0 116.031 -174.667 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.473 ' O ' ' N ' ' A' ' 18' ' ' ALA . 5.1 pt-20 -170.34 -26.44 0.02 OUTLIER 'General case' 1 CA--C 1.398 -4.881 0 CA-C-O 124.457 2.075 . . . . 0.0 113.464 -178.745 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . 1.06 ' HG3' ' CB ' ' A' ' 12' ' ' ALA 0.381 71.2 mm-40 -51.36 -38.15 51.74 Favored 'General case' 1 CA--C 1.413 -4.294 0 C-N-CA 112.55 -3.66 . . . . 0.0 117.316 -179.355 . . . . . . . . 4 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . 0.378 1.2 mtt -55.03 -43.44 73.74 Favored 'General case' 0 C--N 1.268 -2.974 2 CA-C-N 104.614 -5.721 . . . . 0.0 108.689 178.946 . . . . . . . . 3 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.473 ' N ' ' O ' ' A' ' 15' ' ' GLU . . . -55.29 -58.92 5.73 Favored 'General case' 0 CA--C 1.481 -1.695 0 O-C-N 126.192 2.183 . . . . 0.0 107.794 -177.88 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -45.64 -53.43 9.25 Favored 'General case' 0 C--N 1.279 -2.483 0 CA-C-O 127.318 3.437 . . . . 0.0 114.782 179.376 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.522 ' CE1' ' O ' ' A' ' 6' ' ' GLU . 60.9 t80 -54.57 -49.36 70.54 Favored 'General case' 0 C--N 1.269 -2.913 1 CA-C-N 106.956 -4.656 . . . . 0.0 112.124 -179.753 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -55.51 -44.32 76.49 Favored 'General case' 0 C--N 1.297 -1.701 0 C-N-CA 118.519 -1.272 . . . . 0.0 107.616 -179.722 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -55.58 -37.46 68.09 Favored 'General case' 0 N--CA 1.494 1.742 0 CA-C-O 121.905 0.86 . . . . 0.0 109.957 179.536 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -64.13 -44.13 93.15 Favored 'General case' 0 CA--C 1.477 -1.842 0 C-N-CA 117.797 -1.561 . . . . 0.0 111.557 179.617 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.567 ' O ' ' HB3' ' A' ' 27' ' ' TYR 0.265 0.0 OUTLIER -76.19 -30.47 58.04 Favored 'General case' 0 CA--C 1.469 -2.142 1 C-N-CA 109.305 -4.958 . . . . 0.0 110.856 179.91 . . . . . . . . 5 4 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ARG . . . . . 0.433 ' C ' ' O ' ' A' ' 24' ' ' LEU 0.354 47.8 ttt180 -49.63 -35.95 22.87 Favored 'General case' 0 C--N 1.272 -2.763 0 C-N-CA 115.113 -2.635 . . . . 0.0 113.163 179.727 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ARG . . . . . . . . . . . . 0.331 30.5 ttt180 -69.38 -40.84 77.18 Favored 'General case' 0 C--N 1.268 -2.958 0 CA-C-N 109.897 -3.32 . . . . 0.0 107.557 179.3 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' TYR . . . . . 1.411 ' CE1' ' HG3' ' A' ' 2' ' ' PRO . 3.7 t80 -53.07 -59.78 4.11 Favored 'General case' 0 C--N 1.293 -1.877 0 CA-C-N 110.606 -2.997 . . . . 0.0 112.98 -178.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.97 -49.24 27.89 Favored 'Isoleucine or valine' 0 C--N 1.294 -1.807 0 CA-C-N 114.14 -1.391 . . . . 0.0 110.599 -179.869 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASN . . . . . . . . . . . . . 18.4 t-20 -43.39 -47.46 6.89 Favored 'General case' 0 C--N 1.288 -2.076 0 CA-C-N 111.943 -2.389 . . . . 0.0 112.207 -179.458 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' MET . . . . . 0.548 ' O ' ' HD2' ' A' ' 33' ' ' ARG . 2.0 ttt -62.49 -51.94 65.47 Favored 'General case' 0 C--N 1.281 -2.402 1 CA-C-N 108.267 -4.061 . . . . 0.0 113.873 -179.593 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . 0.948 HD21 ' CE1' ' A' ' 27' ' ' TYR 0.407 1.0 OUTLIER -68.04 -43.59 78.36 Favored 'General case' 0 N--CA 1.506 2.361 0 N-CA-C 119.512 3.153 . . . . 0.0 119.512 -179.697 . . . . . . . . 4 4 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . 1.155 ' O ' ' HG3' ' A' ' 33' ' ' ARG 0.69 0.4 OUTLIER -72.83 162.12 29.87 Favored 'General case' 1 CA--C 1.395 -5.0 1 N-CA-C 89.282 -8.044 . . . . 0.0 89.282 177.384 . . . . . . . . 6 4 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ARG . . . . . 1.155 ' HG3' ' O ' ' A' ' 32' ' ' THR 0.937 23.4 mtp180 152.77 107.21 0.0 OUTLIER Pre-proline 2 CA--C 1.355 -6.544 4 N-CA-C 75.97 -12.974 . . . . 0.0 75.97 179.152 . . . . . . . . 5 3 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' PRO . . . . . 0.95 ' HB2' ' OXT' ' A' ' 36' ' ' TYR 0.374 23.1 Cg_endo -86.89 156.95 8.71 Favored 'Trans proline' 2 N--CA 1.204 -15.523 5 N-CA-C 86.981 -9.661 . . . . 0.0 86.981 173.697 . . . . . . . . 5 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ARG . . . . . 0.793 ' NH2' ' HB2' ' A' ' 36' ' ' TYR 0.373 0.0 OUTLIER -144.68 118.14 9.09 Favored 'General case' 3 N--CA 1.155 -15.222 4 CA-C-N 81.826 -16.079 . . . . 0.0 84.273 173.274 . . . . . . . . 6 4 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' TYR . . . . . 0.95 ' OXT' ' HB2' ' A' ' 34' ' ' PRO 0.369 8.7 t80 . . . . . 0 N--CA 1.398 -3.055 2 CA-C-N 94.228 -10.442 . . . . 0.0 106.483 178.789 . . . . . . . . 3 2 . 1 stop_ save_