data_4ait_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 4ait _Structure_validation_residue.Date_analyzed 2016-10-08 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' ' ' ASP . . . . . . . . . . . . . 29.2 p-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 12.83 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m -155.58 -53.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 10.33 110.382 -178.323 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 4' ' ' VAL . 1.4 p -61.53 143.8 55.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 9.59 110.401 -178.673 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.421 ' C ' ' O ' ' A' ' 3' ' ' THR . 18.6 m 34.23 49.18 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 11.31 109.295 -172.348 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.0 t -164.26 -157.33 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 6.98 109.988 171.228 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -163.82 135.53 3.71 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 6.33 110.272 -178.51 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 123.93 8.26 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.475 1.776 . . . . 1.42 111.023 170.497 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.61 151.17 71.17 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.88 109.305 -163.165 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -176.72 3.03 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.527 1.804 . . . . 3.24 110.968 169.239 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.9 m -89.09 10.97 19.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 5.31 110.003 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.5 p -70.63 -28.02 64.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 1.61 108.268 -178.55 78.358 128.836 -76.424 108.476 2.006 104.585 94.588 -154.45 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 46.9 t -101.49 122.92 54.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 1.92 109.285 162.594 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -81.73 146.81 29.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 2.31 110.391 -177.41 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 35.8 tp -101.31 108.1 19.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 2.16 109.308 175.324 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 1.7 t80 -94.84 57.22 2.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 2.73 111.045 -169.46 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -74.24 120.66 20.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 1.68 110.292 -164.112 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 9.3 p -125.12 -161.88 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 1.6 110.001 166.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' TRP . . . . . . . . . . . . . 66.7 p-90 -96.42 -42.87 7.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 1.36 108.01 -162.296 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.2 -10.13 34.05 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 7.75 110.297 -176.598 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 20' ' ' TYR . 1.4 p90 -158.24 148.16 19.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 10.59 110.977 179.038 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.1 m -117.21 133.01 56.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 3.28 109.992 166.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -120.33 159.05 25.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 2.31 110.323 -174.801 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -122.48 120.24 33.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 1.85 109.339 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -103.79 125.21 50.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 2.4 109.323 -177.206 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 53.0 t-20 -91.48 94.33 9.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.62 109.352 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -98.77 17.71 57.91 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.513 1.133 . . . . 0.94 110.978 166.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 3.7 t -83.83 -6.77 59.5 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.272 -1.01 . . . . 3.51 108.272 -168.376 -154.45 94.588 -76.424 104.585 2.006 108.476 128.836 78.358 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . 65.31 23.28 12.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 3.15 109.288 173.407 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -160.65 146.27 14.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 3.6 110.294 173.543 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 85.9 m -61.16 122.15 14.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 1.69 110.423 177.09 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.9 m -138.81 154.29 26.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 2.09 109.331 -177.481 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 14.5 m -107.89 135.92 48.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 1.47 110.387 169.643 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 33.5 m -135.56 159.01 40.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 2.0 109.296 -168.605 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.0 ptmt -143.34 126.15 16.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 3.28 109.273 176.014 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 2.2 t -66.07 126.25 24.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 2.02 109.336 164.29 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 89.2 t -113.86 122.67 68.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 2.06 109.282 164.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -85.35 175.98 8.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 2.44 111.031 -164.886 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -49.36 -34.24 15.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 3.27 110.318 178.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -90.4 2.79 55.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 2.67 109.298 -166.545 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.4 t0 67.9 20.93 9.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 3.48 109.299 -175.682 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -77.56 148.55 35.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.13 . . . . 2.51 110.436 161.456 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.4 mt-10 -112.95 145.38 40.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 2.99 110.297 -174.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -82.73 -118.67 0.58 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 1.38 110.997 179.611 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -147.13 136.65 22.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 3.83 109.294 -173.712 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.9 m -82.26 91.78 6.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 2.15 108.301 -169.164 -81.268 -78.978 -86.465 101.969 2.069 105.427 -139.406 -39.451 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -110.3 129.24 55.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 3.05 111.019 -171.252 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.87 126.81 32.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 1.9 109.292 -174.922 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' VAL . . . . . . . . . . . . . 76.0 t -124.52 142.72 40.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 1.58 109.328 -179.699 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -97.3 162.32 23.08 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 1.34 109.297 178.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.07 124.53 8.65 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.475 1.776 . . . . 0.64 111.0 -171.412 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.54 34.1 36.65 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.495 1.122 . . . . 0.73 111.005 -166.134 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 8.9 tt0 -139.42 152.77 47.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.777 . . . . 2.59 110.312 177.488 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -121.68 161.45 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 1.91 109.292 178.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -169.67 148.87 3.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 2.07 110.425 168.883 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -87.8 122.51 31.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.69 110.451 -170.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.17 1.67 8.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 1.67 109.344 -163.52 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 178.96 171.13 41.83 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.492 1.12 . . . . 2.35 111.006 179.16 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -82.43 171.16 14.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.761 . . . . 6.1 109.288 178.671 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -90.24 -178.36 44.39 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 2.03 110.97 -167.842 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' TYR . . . . . 0.644 ' CD1' ' C ' ' A' ' 60' ' ' TYR . 0.0 OUTLIER -98.86 28.04 4.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 3.57 110.99 -156.594 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -67.66 -10.58 12.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 3.63 109.329 173.529 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 110.25 8.02 25.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.507 1.129 . . . . 3.92 110.966 172.585 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 53.5 p -65.31 -64.95 0.74 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 0.77 . . . . 4.28 109.973 -175.694 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -102.8 13.75 33.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 3.33 109.606 171.534 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.8 -163.43 23.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 1.57 111.01 175.015 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 6.0 m-70 -111.04 116.57 31.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 0.775 . . . . 1.53 109.572 -178.032 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -44.84 105.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 2.01 109.274 175.677 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -83.13 -32.51 26.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.13 . . . . 5.26 110.31 -174.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' TYR . . . . . . . . . . . . . 19.1 p90 -173.89 169.74 4.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.74 110.995 174.798 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 40.5 mt -92.64 143.78 25.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 2.55 109.258 171.036 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -116.27 156.73 26.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.14 . . . . 1.65 109.31 162.429 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ARG . . . . . . . . . . . . . 81.1 mtt-85 -80.29 140.43 36.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.47 1.106 . . . . 5.48 110.315 170.509 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' CYS . . . . . . . . . . . . . 3.8 m -98.57 132.35 44.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 2.18 108.336 162.096 -39.451 -139.406 -86.465 105.427 2.069 101.969 -78.978 -81.268 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 57.8 mt . . . . . 0 C--O 1.25 1.093 0 CA-C-O 117.004 -1.474 . . . . 6.91 109.329 -172.13 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 29.2 p-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 12.64 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m -155.58 -53.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 9.78 110.382 -178.323 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 4' ' ' VAL . 1.4 p -61.53 143.8 55.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 8.94 110.401 -178.673 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.421 ' C ' ' O ' ' A' ' 3' ' ' THR . 18.6 m 34.23 49.18 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 10.54 109.295 -172.348 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.0 t -164.26 -157.33 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 5.96 109.988 171.228 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -163.82 135.53 3.71 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 6.33 110.272 -178.51 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 123.93 8.26 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.475 1.776 . . . . 1.36 111.023 170.497 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.61 151.17 71.17 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.49 109.305 -163.165 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -176.72 3.03 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.527 1.804 . . . . 2.58 110.968 169.239 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.9 m -89.09 10.97 19.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.24 110.003 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.5 p -70.63 -28.02 64.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 1.47 108.268 -178.55 78.358 128.836 -76.424 108.476 2.006 104.585 94.588 -154.45 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 46.9 t -101.49 122.92 54.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.71 109.285 162.594 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -81.73 146.81 29.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.98 110.391 -177.41 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.418 HD13 HD21 ' A' ' 70' ' ' LEU . 35.8 tp -101.31 108.1 19.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.75 109.308 175.324 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 1.7 t80 -94.84 57.22 2.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 1.8 111.045 -169.46 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 19.9 tt0 -74.24 120.66 20.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 1.51 110.292 -164.112 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 9.3 p -125.12 -161.88 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 0.9 110.001 166.769 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' TRP . . . . . . . . . . . . . 66.7 p-90 -96.42 -42.87 7.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 1.19 108.01 -162.296 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.2 -10.13 34.05 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 6.65 110.297 -176.598 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 20' ' ' TYR . 1.4 p90 -158.24 148.16 19.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 9.87 110.977 179.038 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.1 m -117.21 133.01 56.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 2.73 109.992 166.804 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -120.33 159.05 25.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 1.74 110.323 -174.801 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -122.48 120.24 33.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.49 109.339 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -103.79 125.21 50.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 2.4 109.323 -177.206 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 53.0 t-20 -91.48 94.33 9.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.62 109.352 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -98.77 17.71 57.91 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.513 1.133 . . . . 0.94 110.978 166.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 3.7 t -83.83 -6.77 59.5 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.272 -1.01 . . . . 3.51 108.272 -168.376 -154.45 94.588 -76.424 104.585 2.006 108.476 128.836 78.358 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . 65.31 23.28 12.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 1.6 109.288 173.407 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -160.65 146.27 14.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 3.6 110.294 173.543 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 85.9 m -61.16 122.15 14.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.75 110.423 177.09 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.9 m -138.81 154.29 26.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.94 109.331 -177.481 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 14.5 m -107.89 135.92 48.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.68 110.387 169.643 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 33.5 m -135.56 159.01 40.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.59 109.296 -168.605 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.0 ptmt -143.34 126.15 16.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 2.05 109.273 176.014 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 2.2 t -66.07 126.25 24.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.88 109.336 164.29 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 89.2 t -113.86 122.67 68.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.85 109.282 164.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -85.35 175.98 8.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 1.75 111.031 -164.886 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -49.36 -34.24 15.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 3.27 110.318 178.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -90.4 2.79 55.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 2.67 109.298 -166.545 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.4 t0 67.9 20.93 9.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 3.48 109.299 -175.682 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -77.56 148.55 35.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.13 . . . . 1.64 110.436 161.456 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.4 mt-10 -112.95 145.38 40.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 2.99 110.297 -174.753 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -82.73 -118.67 0.58 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 1.38 110.997 179.611 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -147.13 136.65 22.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 3.04 109.294 -173.712 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.9 m -82.26 91.78 6.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 2.15 108.301 -169.164 -81.268 -78.978 -86.465 101.969 2.069 105.427 -139.406 -39.451 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -110.3 129.24 55.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 2.04 111.019 -171.252 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.87 126.81 32.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.51 109.292 -174.922 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' VAL . . . . . 0.482 HG22 ' HB ' ' A' ' 54' ' ' THR . 76.0 t -124.52 142.72 40.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.38 109.328 -179.699 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.481 ' HB1' ' HD2' ' A' ' 50' ' ' PRO . . . -97.3 162.32 23.08 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.32 109.297 178.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' PRO . . . . . 0.481 ' HD2' ' HB1' ' A' ' 49' ' ' ALA . 18.4 Cg_endo -75.07 124.53 8.65 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.475 1.776 . . . . 0.61 111.0 -171.412 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.54 34.1 36.65 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.495 1.122 . . . . 0.66 111.005 -166.134 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.465 ' C ' HD13 ' A' ' 53' ' ' ILE . 8.9 tt0 -139.42 152.77 47.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.777 . . . . 2.59 110.312 177.488 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ILE . . . . . 0.465 HD13 ' C ' ' A' ' 52' ' ' GLN . 0.1 OUTLIER -121.68 161.45 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 1.05 109.292 178.942 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 54' ' ' THR . . . . . 0.482 ' HB ' HG22 ' A' ' 48' ' ' VAL . 0.9 OUTLIER -169.67 148.87 3.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 1.14 110.425 168.883 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -87.8 122.51 31.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.75 110.451 -170.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.17 1.67 8.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.89 109.344 -163.52 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 178.96 171.13 41.83 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.492 1.12 . . . . 2.35 111.006 179.16 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -82.43 171.16 14.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.761 . . . . 6.1 109.288 178.671 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -90.24 -178.36 44.39 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 1.14 110.97 -167.842 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' TYR . . . . . 0.644 ' CD1' ' C ' ' A' ' 60' ' ' TYR . 0.0 OUTLIER -98.86 28.04 4.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 2.34 110.99 -156.594 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -67.66 -10.58 12.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 2.67 109.329 173.529 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 110.25 8.02 25.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.507 1.129 . . . . 2.79 110.966 172.585 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 53.5 p -65.31 -64.95 0.74 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 0.77 . . . . 4.08 109.973 -175.694 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -102.8 13.75 33.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 2.81 109.606 171.534 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.8 -163.43 23.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 1.19 111.01 175.015 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 2.2 m80 -111.04 116.57 31.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 0.775 . . . . 1.18 109.572 -178.032 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -44.84 105.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.78 109.274 175.677 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -83.13 -32.51 26.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.13 . . . . 4.5 110.31 -174.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' TYR . . . . . . . . . . . . . 19.1 p90 -173.89 169.74 4.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.07 110.995 174.798 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.418 HD21 HD13 ' A' ' 14' ' ' LEU . 40.5 mt -92.64 143.78 25.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.98 109.258 171.036 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -116.27 156.73 26.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.14 . . . . 0.63 109.31 162.429 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ARG . . . . . . . . . . . . . 81.1 mtt-85 -80.29 140.43 36.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.47 1.106 . . . . 4.15 110.315 170.509 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' CYS . . . . . . . . . . . . . 3.8 m -98.57 132.35 44.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 2.18 108.336 162.096 -39.451 -139.406 -86.465 105.427 2.069 101.969 -78.978 -81.268 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 57.8 mt . . . . . 0 C--O 1.25 1.093 0 CA-C-O 117.004 -1.474 . . . . 6.06 109.329 -172.13 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 29.2 p-10 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.314 -0.624 . . . . 12.64 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.8 m -155.58 -53.34 0.09 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.456 1.097 . . . . 9.78 110.382 -178.323 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.421 ' O ' ' C ' ' A' ' 4' ' ' VAL . 1.4 p -61.53 143.8 55.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.512 1.133 . . . . 8.94 110.401 -178.673 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.421 ' C ' ' O ' ' A' ' 3' ' ' THR . 18.6 m 34.23 49.18 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.456 1.098 . . . . 10.54 109.295 -172.348 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 28.0 t -164.26 -157.33 0.37 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 5.96 109.988 171.228 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -163.82 135.53 3.71 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 6.33 110.272 -178.51 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 123.93 8.26 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.475 1.776 . . . . 1.36 111.023 170.497 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . . . . . . . . . . . -80.61 151.17 71.17 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.533 1.146 . . . . 1.49 109.305 -163.165 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -176.72 3.03 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.527 1.804 . . . . 2.58 110.968 169.239 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' SER . . . . . . . . . . . . . 68.9 m -89.09 10.97 19.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.519 1.137 . . . . 4.24 110.003 -179.218 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 11.5 p -70.63 -28.02 64.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.145 . . . . 1.47 108.268 -178.55 78.358 128.836 -76.424 108.476 2.006 104.585 94.588 -154.45 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 46.9 t -101.49 122.92 54.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 0.71 109.285 162.594 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -81.73 146.81 29.79 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.434 1.084 . . . . 0.98 110.391 -177.41 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.418 HD13 HD21 ' A' ' 70' ' ' LEU . 35.8 tp -101.31 108.1 19.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.462 1.101 . . . . 0.75 109.308 175.324 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' TYR . . . . . . . . . . . . . 1.7 t80 -94.84 57.22 2.1 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.486 1.116 . . . . 1.8 111.045 -169.46 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLN . . . . . . . . . . . . . 43.1 tt0 -74.24 120.66 20.12 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.15 . . . . 1.51 110.292 -164.112 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' SER . . . . . . . . . . . . . 9.3 p -125.12 -161.88 1.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.451 1.094 . . . . 0.9 110.001 166.769 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' TRP . . . . . . . . . . . . . 66.7 p-90 -96.42 -42.87 7.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 1.19 108.01 -162.296 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.2 -10.13 34.05 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 6.65 110.297 -176.598 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' TYR . . . . . 0.57 ' CD1' ' C ' ' A' ' 20' ' ' TYR . 1.4 p90 -158.24 148.16 19.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 9.87 110.977 179.038 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' SER . . . . . . . . . . . . . 69.1 m -117.21 133.01 56.5 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.44 1.088 . . . . 2.73 109.992 166.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -120.33 159.05 25.8 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 1.74 110.323 -174.801 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -122.48 120.24 33.29 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.465 1.103 . . . . 0.49 109.339 169.489 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -103.79 125.21 50.08 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 2.4 109.323 -177.206 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ASN . . . . . . . . . . . . . 53.0 t-20 -91.48 94.33 9.41 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 0.62 109.352 -174.533 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . -98.77 17.71 57.91 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.513 1.133 . . . . 0.94 110.978 166.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' CYS . . . . . . . . . . . . . 3.7 t -83.83 -6.77 59.5 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 108.272 -1.01 . . . . 3.51 108.272 -168.376 -154.45 94.588 -76.424 104.585 2.006 108.476 128.836 78.358 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ALA . . . . . . . . . . . . . . . 65.31 23.28 12.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.476 1.11 . . . . 1.6 109.288 173.407 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -160.65 146.27 14.76 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.505 1.128 . . . . 3.6 110.294 173.543 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 85.9 m -61.16 122.15 14.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.75 110.423 177.09 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' VAL . . . . . . . . . . . . . 14.9 m -138.81 154.29 26.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.94 109.331 -177.481 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' THR . . . . . . . . . . . . . 14.5 m -107.89 135.92 48.47 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.68 110.387 169.643 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . . . . . . . . . 33.5 m -135.56 159.01 40.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.59 109.296 -168.605 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 16.0 ptmt -143.34 126.15 16.13 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.092 . . . . 2.05 109.273 176.014 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' VAL . . . . . . . . . . . . . 2.2 t -66.07 126.25 24.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.88 109.336 164.29 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' VAL . . . . . . . . . . . . . 89.2 t -113.86 122.67 68.44 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.499 1.124 . . . . 0.85 109.282 164.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' TYR . . . . . . . . . . . . . 51.0 m-85 -85.35 175.98 8.57 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 1.75 111.031 -164.886 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 22.7 tt0 -49.36 -34.24 15.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 3.27 110.318 178.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -90.4 2.79 55.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.452 1.095 . . . . 2.67 109.298 -166.545 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . . . . . . . . . 17.4 t0 67.9 20.93 9.14 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.557 1.161 . . . . 3.48 109.299 -175.682 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 0.3 OUTLIER -77.56 148.55 35.16 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.13 . . . . 1.64 110.436 161.456 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLU . . . . . . . . . . . . . 24.4 mt-10 -112.95 145.38 40.89 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 2.99 110.297 -174.753 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -82.73 -118.67 0.58 Allowed Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.518 1.136 . . . . 1.38 110.997 179.611 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' LEU . . . . . . . . . . . . . 18.2 mt -147.13 136.65 22.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 0.774 . . . . 3.04 109.294 -173.712 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' CYS . . . . . . . . . . . . . 17.9 m -82.26 91.78 6.82 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.486 1.116 . . . . 2.15 108.301 -169.164 -81.268 -78.978 -86.465 101.969 2.069 105.427 -139.406 -39.451 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -110.3 129.24 55.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.55 1.156 . . . . 2.04 111.019 -171.252 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -82.87 126.81 32.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.112 . . . . 0.51 109.292 -174.922 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' VAL . . . . . 0.482 HG22 ' HB ' ' A' ' 54' ' ' THR . 76.0 t -124.52 142.72 40.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.495 1.122 . . . . 0.38 109.328 -179.699 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.481 ' HB1' ' HD2' ' A' ' 50' ' ' PRO . . . -97.3 162.32 23.08 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.457 1.098 . . . . 0.32 109.297 178.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' PRO . . . . . 0.481 ' HD2' ' HB1' ' A' ' 49' ' ' ALA . 18.4 Cg_endo -75.07 124.53 8.65 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.475 1.776 . . . . 0.61 111.0 -171.412 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 78.54 34.1 36.65 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.495 1.122 . . . . 0.66 111.005 -166.134 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.465 ' C ' HD13 ' A' ' 53' ' ' ILE . 8.9 tt0 -139.42 152.77 47.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 0.777 . . . . 2.59 110.312 177.488 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ILE . . . . . 0.465 HD13 ' C ' ' A' ' 52' ' ' GLN . 0.1 OUTLIER -121.68 161.45 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 1.05 109.292 178.942 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . 0.482 ' HB ' HG22 ' A' ' 48' ' ' VAL . 0.9 OUTLIER -169.67 148.87 3.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 1.14 110.425 168.883 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -87.8 122.51 31.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 0.75 110.451 -170.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 34.4 m -116.17 1.67 8.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.117 . . . . 0.89 109.344 -163.52 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' GLY . . . . . . . . . . . . . . . 178.96 171.13 41.83 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.492 1.12 . . . . 2.35 111.006 179.16 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -82.43 171.16 14.46 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.761 . . . . 6.1 109.288 178.671 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . . . . . . . . . . . -90.24 -178.36 44.39 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.518 1.136 . . . . 1.14 110.97 -167.842 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' TYR . . . . . 0.644 ' CD1' ' C ' ' A' ' 60' ' ' TYR . 0.0 OUTLIER -98.86 28.04 4.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 0.751 . . . . 2.34 110.99 -156.594 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . . . . . . . . . 0.1 OUTLIER -67.66 -10.58 12.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.104 . . . . 2.67 109.329 173.529 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 110.25 8.02 25.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.507 1.129 . . . . 2.79 110.966 172.585 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' SER . . . . . . . . . . . . . 53.5 p -65.31 -64.95 0.74 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 0.77 . . . . 4.08 109.973 -175.694 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -102.8 13.75 33.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 2.81 109.606 171.534 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . . . . . . . . . . . 95.8 -163.43 23.55 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 1.19 111.01 175.015 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' HIS . . . . . . . . . . . . . 6.0 m-70 -111.04 116.57 31.39 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 0.775 . . . . 1.18 109.572 -178.032 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -44.84 105.08 0.05 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.78 109.274 175.677 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -83.13 -32.51 26.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.13 . . . . 4.5 110.31 -174.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' TYR . . . . . . . . . . . . . 19.1 p90 -173.89 169.74 4.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.471 1.107 . . . . 1.07 110.995 174.798 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.418 HD21 HD13 ' A' ' 14' ' ' LEU . 40.5 mt -92.64 143.78 25.98 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 0.98 109.258 171.036 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -116.27 156.73 26.09 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.523 1.14 . . . . 0.63 109.31 162.429 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ARG . . . . . . . . . . . . . 81.1 mtt-85 -80.29 140.43 36.18 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.47 1.106 . . . . 4.15 110.315 170.509 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' CYS . . . . . . . . . . . . . 3.8 m -98.57 132.35 44.05 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 2.18 108.336 162.096 -39.451 -139.406 -86.465 105.427 2.069 101.969 -78.978 -81.268 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' LEU . . . . . . . . . . . . . 57.8 mt . . . . . 0 C--O 1.25 1.093 0 CA-C-O 117.004 -1.474 . . . . 6.06 109.329 -172.13 . . . . . . . . 0 0 . 1 stop_ save_