data_1j9o_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 1j9o _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' ' ' VAL . . . . . . . . . . . . . 66.8 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 156.17 172.82 24.0 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -122.99 178.9 4.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 0.752 . . . . 0.0 110.034 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.7 pm0 -81.6 133.35 35.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.26 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' VAL . . . . . 0.547 ' O ' ' CB ' ' A' ' 6' ' ' SER . 6.4 p -129.12 176.62 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' SER . . . . . 0.547 ' CB ' ' O ' ' A' ' 5' ' ' VAL . 0.4 OUTLIER 89.31 -25.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.008 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 72.9 m-20 -95.68 -52.64 4.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 9.0 ptmt -53.23 179.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.3 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -126.92 -62.47 1.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' THR . . . . . 0.456 ' CG2' HD13 ' A' ' 38' ' ' ILE . 1.2 m -120.15 -42.15 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 20.1 p -140.92 -161.8 1.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 108.306 -179.995 69.903 -97.035 -134.637 98.633 1.72 95.598 83.65 -27.387 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 72.5 t -92.78 -78.34 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -117.84 -162.1 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.023 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 10.4 mt -108.57 105.07 14.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' THR . . . . . 0.51 ' O ' ' CB ' ' A' ' 16' ' ' THR . 2.7 m 70.05 -138.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.383 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' THR . . . . . 0.51 ' CB ' ' O ' ' A' ' 15' ' ' THR . 0.6 OUTLIER 82.88 -4.57 1.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 8.5 pt20 -143.44 89.82 2.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HG2' ' CH2' ' A' ' 55' ' ' TRP . 0.0 OUTLIER -64.63 87.8 0.06 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -80.14 143.44 56.8 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 127.02 10.36 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.504 1.792 . . . . 0.0 110.998 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' VAL . . . . . 0.418 ' CG2' ' HG2' ' A' ' 63' ' ' MET . 0.3 OUTLIER -51.78 -35.03 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -56.49 -28.36 59.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.948 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -92.39 -25.38 18.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 12.4 mt -77.77 146.68 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.409 ' NZ ' HD12 ' A' ' 74' ' ' ILE . 0.0 OUTLIER -102.65 -77.14 0.56 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 4.8 t -123.97 171.14 9.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' TYR . . . . . 0.564 ' CD1' ' HB3' ' A' ' 63' ' ' MET . 17.7 p90 -143.85 159.76 41.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -139.73 120.78 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 59.2 mt -103.46 137.12 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.098 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 15.3 p -104.64 162.0 13.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.388 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -119.14 -20.46 8.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 34' ' ' LEU . . . -70.84 -172.89 12.92 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 2.1 m -39.59 -29.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 110.026 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 32' ' ' GLY . 1.7 mt -62.53 -57.54 10.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.0 OUTLIER 37.67 55.44 1.51 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -134.72 155.92 49.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.247 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.442 ' CG1' ' HB3' ' A' ' 51' ' ' PRO . 1.9 m -96.98 122.51 48.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . 0.456 HD13 ' CG2' ' A' ' 10' ' ' THR . 28.8 mm -97.07 132.15 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' PHE . . . . . . . . . . . . . 21.8 m-85 -116.73 118.44 32.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ILE . . . . . . . . . . . . . 4.7 mt -103.41 130.94 52.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' THR . . . . . 0.411 ' OG1' ' O ' ' A' ' 45' ' ' LEU . 3.3 p -99.29 165.66 11.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.425 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.19 -22.24 65.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.78 -1.91 33.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.77 6.13 89.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 0.0 110.973 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.411 ' O ' ' OG1' ' A' ' 41' ' ' THR . 0.2 OUTLIER -84.62 120.01 25.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.26 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.1 ptmt -109.55 136.07 49.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.128 . . . . 0.0 109.332 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' VAL . . . . . . . . . . . . . 0.3 OUTLIER -131.59 173.17 15.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.32 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' CYS . . . . . . . . . . . . . 0.8 OUTLIER -117.04 150.49 38.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 108.31 -179.991 -27.387 83.65 -134.637 95.598 1.72 98.633 -97.035 69.903 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' ALA . . . . . . . . . . . . . . . -149.1 153.92 38.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -82.06 131.22 57.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.442 ' HB3' ' CG1' ' A' ' 37' ' ' VAL . 18.2 Cg_endo -74.97 0.62 8.67 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.532 1.806 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -81.82 -12.23 58.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ALA . . . . . 0.464 ' HB2' ' CG2' ' A' ' 56' ' ' VAL . . . -80.84 126.29 31.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 1.8 m -65.13 -42.81 93.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' TRP . . . . . 0.55 ' CH2' ' HG2' ' A' ' 18' ' ' ARG . 7.1 p-90 -59.93 -35.86 75.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.022 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . 0.464 ' CG2' ' HB2' ' A' ' 53' ' ' ALA . 72.7 t -68.18 -47.99 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 4.2 mtp180 -59.91 -34.94 73.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.264 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.63 -44.45 70.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . . . . . . . . . 2.4 t -68.4 -36.97 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' VAL . . . . . . . . . . . . . 16.4 t -58.94 -40.61 80.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -60.18 -44.71 94.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 65' ' ' ARG . 2.6 t -73.2 -45.29 57.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.973 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' MET . . . . . 0.564 ' HB3' ' CD1' ' A' ' 27' ' ' TYR . 0.3 OUTLIER -41.19 -43.22 2.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.943 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -57.98 -44.86 87.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' ARG . . . . . 0.447 ' N ' ' O ' ' A' ' 62' ' ' SER . 3.9 ttt180 -71.09 -41.36 70.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 110.3 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' LYS . . . . . . . . . . . . . 8.9 tttp -57.96 -36.09 72.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -123.65 40.51 3.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -67.68 -64.3 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 70' ' ' ARG . 7.2 t -100.26 -29.44 12.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 110.397 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ARG . . . . . 0.414 ' O ' ' C ' ' A' ' 71' ' ' ASN . 15.3 ttt180 -38.68 -49.54 1.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.304 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . 0.414 ' C ' ' O ' ' A' ' 70' ' ' ARG . 1.0 OUTLIER -39.1 -51.53 1.88 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -70.03 -41.77 73.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' MET . . . . . 0.506 ' O ' ' CE ' ' A' ' 73' ' ' MET . 7.8 tpt -51.19 -19.16 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 110.998 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . 0.409 HD12 ' NZ ' ' A' ' 25' ' ' LYS . 0.7 OUTLIER -122.53 126.29 73.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 19.9 mt-30 -144.83 66.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.337 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 16.9 m -51.57 115.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.367 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.4 110.43 63.04 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 169.55 22.37 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' THR . . . . . . . . . . . . . 2.5 m -131.59 161.83 31.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -90.83 -85.18 1.41 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.49 1.119 . . . . 0.0 111.019 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' THR . . . . . . . . . . . . . 3.2 m -135.78 171.55 14.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 0.802 . . . . 0.0 110.418 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -126.6 170.7 11.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.29 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 16.4 tt0 -122.79 162.17 22.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 13.4 m -158.38 169.94 23.33 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.451 1.095 . . . . 0.0 109.965 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' THR . . . . . . . . . . . . . 99.3 m -92.34 167.85 11.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ASN . . . . . . . . . . . . . 1.5 p-10 -78.41 166.63 22.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' THR . . . . . . . . . . . . . 67.7 p -131.32 177.2 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -175.97 110.04 0.1 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' VAL . . . . . . . . . . . . . 7.5 p -157.63 117.95 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.333 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' THR . . . . . . . . . . . . . 27.7 m -104.03 152.37 22.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' LEU . . . . . . . . . . . . . 1.6 tp -107.64 132.39 53.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -50.64 147.81 4.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 110.411 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.522 1.139 . . . . 0.0 111.037 -179.991 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 66.8 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 156.17 172.82 24.0 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -122.99 178.9 4.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 0.752 . . . . 0.0 110.034 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.7 pm0 -81.6 133.35 35.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.26 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' VAL . . . . . 0.648 HG22 ' H ' ' A' ' 6' ' ' SER . 6.4 p -129.12 176.62 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' SER . . . . . 0.648 ' H ' HG22 ' A' ' 5' ' ' VAL . 0.4 OUTLIER 89.31 -25.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.008 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 72.9 m-20 -95.68 -52.64 4.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . 0.447 ' HD3' HG23 ' A' ' 5' ' ' VAL . 9.0 ptmt -53.23 179.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -126.92 -62.47 1.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' THR . . . . . 0.468 HG21 HD12 ' A' ' 38' ' ' ILE . 1.2 m -120.15 -42.15 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 20.1 p -140.92 -161.8 1.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 108.306 -179.995 69.903 -97.035 -134.637 98.633 1.72 95.598 83.65 -27.387 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 72.5 t -92.78 -78.34 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -117.84 -162.1 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.023 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.516 HD13 ' OD1' ' A' ' 50' ' ' ASP . 10.4 mt -108.57 105.07 14.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' THR . . . . . 0.677 ' O ' HG22 ' A' ' 16' ' ' THR . 2.7 m 70.05 -138.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.383 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' THR . . . . . 0.677 HG22 ' O ' ' A' ' 15' ' ' THR . 0.6 OUTLIER 82.88 -4.57 1.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 8.3 pt20 -143.44 89.82 2.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HG2' ' CH2' ' A' ' 55' ' ' TRP . 0.0 OUTLIER -64.63 87.8 0.06 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LEU . . . . . 0.405 ' HA ' ' HD3' ' A' ' 20' ' ' PRO . 0.8 OUTLIER -80.14 143.44 56.8 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 19' ' ' LEU . 18.2 Cg_endo -74.97 127.02 10.36 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.504 1.792 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' VAL . . . . . 0.771 ' HA ' HD12 ' A' ' 24' ' ' ILE . 0.3 OUTLIER -51.78 -35.03 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -56.49 -28.36 59.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.948 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -92.39 -25.38 18.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.771 HD12 ' HA ' ' A' ' 21' ' ' VAL . 12.4 mt -77.77 146.68 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.65 -77.14 0.56 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 4.8 t -123.97 171.14 9.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' TYR . . . . . 0.564 ' CD1' ' HB3' ' A' ' 63' ' ' MET . 17.7 p90 -143.85 159.76 41.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -139.73 120.78 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 59.2 mt -103.46 137.12 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.098 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 15.3 p -104.64 162.0 13.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.388 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -119.14 -20.46 8.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 34' ' ' LEU . . . -70.84 -172.89 12.92 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 2.1 m -39.59 -29.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 110.026 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 32' ' ' GLY . 1.7 mt -62.53 -57.54 10.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.0 OUTLIER 37.67 55.44 1.51 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -134.72 155.92 49.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.247 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.584 ' CG2' ' HB3' ' A' ' 49' ' ' ALA . 1.9 m -96.98 122.51 48.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ILE . . . . . 0.468 HD12 HG21 ' A' ' 10' ' ' THR . 28.8 mm -97.07 132.15 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' PHE . . . . . 0.474 ' HZ ' HG13 ' A' ' 56' ' ' VAL . 21.8 m-85 -116.73 118.44 32.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ILE . . . . . . . . . . . . . 4.7 mt -103.41 130.94 52.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 p -99.29 165.66 11.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.425 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.19 -22.24 65.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.78 -1.91 33.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.77 6.13 89.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 0.0 110.973 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.62 120.01 25.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.26 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.1 ptmt -109.55 136.07 49.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.128 . . . . 0.0 109.332 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 38' ' ' ILE . 0.3 OUTLIER -131.59 173.17 15.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 48' ' ' CYS . . . . . 0.432 ' HA ' HD13 ' A' ' 38' ' ' ILE . 0.8 OUTLIER -117.04 150.49 38.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 108.31 -179.991 -27.387 83.65 -134.637 95.598 1.72 98.633 -97.035 69.903 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' ALA . . . . . 0.584 ' HB3' ' CG2' ' A' ' 37' ' ' VAL . . . -149.1 153.92 38.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ASP . . . . . 0.516 ' OD1' HD13 ' A' ' 14' ' ' LEU . 2.7 m-20 -82.06 131.22 57.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.441 ' HB3' ' CG1' ' A' ' 37' ' ' VAL . 18.2 Cg_endo -74.97 0.62 8.67 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.532 1.806 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -81.82 -12.23 58.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ALA . . . . . 0.615 ' HB3' ' CG2' ' A' ' 56' ' ' VAL . . . -80.84 126.29 31.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 1.8 m -65.13 -42.81 93.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' TRP . . . . . 0.55 ' CH2' ' HG2' ' A' ' 18' ' ' ARG . 7.1 p-90 -59.93 -35.86 75.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.022 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.615 ' CG2' ' HB3' ' A' ' 53' ' ' ALA . 72.7 t -68.18 -47.99 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 4.2 mtp180 -59.91 -34.94 73.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.264 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.63 -44.45 70.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.702 HG13 HG23 ' A' ' 21' ' ' VAL . 2.4 t -68.4 -36.97 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 56' ' ' VAL . 16.4 t -58.94 -40.61 80.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -60.18 -44.71 94.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 65' ' ' ARG . 2.6 t -73.2 -45.29 57.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.973 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' MET . . . . . 0.564 ' HB3' ' CD1' ' A' ' 27' ' ' TYR . 0.3 OUTLIER -41.19 -43.22 2.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.943 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -57.98 -44.86 87.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 65' ' ' ARG . . . . . 0.447 ' N ' ' O ' ' A' ' 62' ' ' SER . 3.9 ttt180 -71.09 -41.36 70.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 110.3 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' LYS . . . . . . . . . . . . . 8.9 tttp -57.96 -36.09 72.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -123.65 40.51 3.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -67.68 -64.3 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 70' ' ' ARG . 7.2 t -100.26 -29.44 12.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 110.397 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ARG . . . . . 0.442 ' O ' HG23 ' A' ' 74' ' ' ILE . 15.3 ttt180 -38.68 -49.54 1.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.304 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ASN . . . . . 0.414 ' C ' ' O ' ' A' ' 70' ' ' ARG . 1.0 OUTLIER -39.1 -51.53 1.88 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 72' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -70.03 -41.77 73.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' MET . . . . . 0.506 ' O ' ' CE ' ' A' ' 73' ' ' MET . 7.8 tpt -51.19 -19.16 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 110.998 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ILE . . . . . 0.442 HG23 ' O ' ' A' ' 70' ' ' ARG . 0.7 OUTLIER -122.53 126.29 73.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 19.9 mt-30 -144.83 66.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.337 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 16.9 m -51.57 115.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.367 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.4 110.43 63.04 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 169.55 22.37 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' THR . . . . . . . . . . . . . 2.5 m -131.59 161.83 31.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -90.83 -85.18 1.41 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.49 1.119 . . . . 0.0 111.019 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' THR . . . . . . . . . . . . . 3.2 m -135.78 171.55 14.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 0.802 . . . . 0.0 110.418 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -126.6 170.7 11.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.29 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 16.4 tt0 -122.79 162.17 22.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 13.4 m -158.38 169.94 23.33 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.451 1.095 . . . . 0.0 109.965 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' THR . . . . . 0.421 HG22 ' N ' ' A' ' 86' ' ' ASN . 99.3 m -92.34 167.85 11.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ASN . . . . . 0.421 ' N ' HG22 ' A' ' 85' ' ' THR . 5.6 p30 -78.41 166.63 22.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' THR . . . . . . . . . . . . . 67.7 p -131.32 177.2 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -175.97 110.04 0.1 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' VAL . . . . . 0.447 ' O ' HG13 ' A' ' 89' ' ' VAL . 7.5 p -157.63 117.95 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' THR . . . . . . . . . . . . . 27.7 m -104.03 152.37 22.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' LEU . . . . . 0.531 HD12 ' N ' ' A' ' 92' ' ' THR . 1.6 tp -107.64 132.39 53.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' THR . . . . . 0.531 ' N ' HD12 ' A' ' 91' ' ' LEU . 0.5 OUTLIER -50.64 147.81 4.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 110.411 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.522 1.139 . . . . 0.0 111.037 -179.991 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 66.8 t . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' GLY . . . . . . . . . . . . . . . 156.17 172.82 24.0 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -122.99 178.9 4.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 0.752 . . . . 0.0 110.034 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 3.7 pm0 -81.6 133.35 35.36 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.09 . . . . 0.0 110.26 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' VAL . . . . . 0.648 HG22 ' H ' ' A' ' 6' ' ' SER . 6.4 p -129.12 176.62 7.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 109.291 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' SER . . . . . 0.648 ' H ' HG22 ' A' ' 5' ' ' VAL . 0.4 OUTLIER 89.31 -25.47 0.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 0.0 110.008 -179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 72.9 m-20 -95.68 -52.64 4.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . 0.447 ' HD3' HG23 ' A' ' 5' ' ' VAL . 9.0 ptmt -53.23 179.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.142 . . . . 0.0 109.3 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -126.92 -62.47 1.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' THR . . . . . 0.468 HG21 HD12 ' A' ' 38' ' ' ILE . 1.2 m -120.15 -42.15 2.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.485 1.116 . . . . 0.0 110.414 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' CYS . . . . . . . . . . . . . 20.1 p -140.92 -161.8 1.26 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 108.306 -179.995 69.903 -97.035 -134.637 98.633 1.72 95.598 83.65 -27.387 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 72.5 t -92.78 -78.34 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 0.0 109.27 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -117.84 -162.1 0.86 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.023 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.516 HD13 ' OD1' ' A' ' 50' ' ' ASP . 10.4 mt -108.57 105.07 14.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' THR . . . . . 0.677 ' O ' HG22 ' A' ' 16' ' ' THR . 2.7 m 70.05 -138.04 0.06 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.383 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' THR . . . . . 0.677 HG22 ' O ' ' A' ' 15' ' ' THR . 0.6 OUTLIER 82.88 -4.57 1.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 110.4 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 8.5 pt20 -143.44 89.82 2.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.55 ' HG2' ' CH2' ' A' ' 55' ' ' TRP . 0.0 OUTLIER -64.63 87.8 0.06 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.493 1.121 . . . . 0.0 110.286 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LEU . . . . . 0.405 ' HA ' ' HD3' ' A' ' 20' ' ' PRO . 0.8 OUTLIER -80.14 143.44 56.8 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 19' ' ' LEU . 18.2 Cg_endo -74.97 127.02 10.36 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.504 1.792 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' VAL . . . . . 0.771 ' HA ' HD12 ' A' ' 24' ' ' ILE . 0.3 OUTLIER -51.78 -35.03 17.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 109.274 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -56.49 -28.36 59.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.483 1.114 . . . . 0.0 109.948 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? -92.39 -25.38 18.53 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 110.297 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.771 HD12 ' HA ' ' A' ' 21' ' ' VAL . 12.4 mt -77.77 146.68 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 109.268 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -102.65 -77.14 0.56 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.313 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' THR . . . . . . . . . . . . . 4.8 t -123.97 171.14 9.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.381 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' TYR . . . . . 0.564 ' CD1' ' HB3' ' A' ' 63' ' ' MET . 17.7 p90 -143.85 159.76 41.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -139.73 120.78 14.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 0.0 110.399 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ILE . . . . . . . . . . . . . 59.2 mt -103.46 137.12 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.458 1.098 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . . . . . . . . . 15.3 p -104.64 162.0 13.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 0.0 110.388 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -119.14 -20.46 8.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 110.31 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' GLY . . . . . 0.428 ' O ' ' N ' ' A' ' 34' ' ' LEU . . . -70.84 -172.89 12.92 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.549 1.156 . . . . 0.0 110.964 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 2.1 m -39.59 -29.83 0.06 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 110.026 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.428 ' N ' ' O ' ' A' ' 32' ' ' GLY . 1.7 mt -62.53 -57.54 10.78 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.324 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ARG . . . . . 0.411 ' C ' ' O ' ' A' ' 34' ' ' LEU . 0.0 OUTLIER 37.67 55.44 1.51 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -134.72 155.92 49.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.247 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.584 ' CG2' ' HB3' ' A' ' 49' ' ' ALA . 1.9 m -96.98 122.51 48.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . 0.468 HD12 HG21 ' A' ' 10' ' ' THR . 28.8 mm -97.07 132.15 42.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' PHE . . . . . 0.474 ' HZ ' HG13 ' A' ' 56' ' ' VAL . 21.8 m-85 -116.73 118.44 32.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 0.0 111.008 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ILE . . . . . . . . . . . . . 4.7 mt -103.41 130.94 52.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' THR . . . . . . . . . . . . . 3.3 p -99.29 165.66 11.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.105 . . . . 0.0 110.425 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -62.19 -22.24 65.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 109.335 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -77.78 -1.91 33.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 110.297 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLY . . . . . . . . . . . . . . . 81.77 6.13 89.28 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.542 1.151 . . . . 0.0 110.973 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.62 120.01 25.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 0.759 . . . . 0.0 109.26 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.1 ptmt -109.55 136.07 49.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.506 1.128 . . . . 0.0 109.332 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' VAL . . . . . 0.405 ' O ' ' HA ' ' A' ' 38' ' ' ILE . 0.3 OUTLIER -131.59 173.17 15.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.536 1.147 . . . . 0.0 109.32 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' CYS . . . . . 0.432 ' HA ' HD13 ' A' ' 38' ' ' ILE . 0.8 OUTLIER -117.04 150.49 38.56 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.501 1.126 . . . . 0.0 108.31 -179.991 -27.387 83.65 -134.637 95.598 1.72 98.633 -97.035 69.903 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' ALA . . . . . 0.584 ' HB3' ' CG2' ' A' ' 37' ' ' VAL . . . -149.1 153.92 38.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 109.299 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ASP . . . . . 0.516 ' OD1' HD13 ' A' ' 14' ' ' LEU . 2.7 m-20 -82.06 131.22 57.29 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.479 1.112 . . . . 0.0 109.299 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.441 ' HB3' ' CG1' ' A' ' 37' ' ' VAL . 18.2 Cg_endo -74.97 0.62 8.67 Favored 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.532 1.806 . . . . 0.0 111.03 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -81.82 -12.23 58.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 0.0 110.322 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ALA . . . . . 0.615 ' HB3' ' CG2' ' A' ' 56' ' ' VAL . . . -80.84 126.29 31.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' THR . . . . . . . . . . . . . 1.8 m -65.13 -42.81 93.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.126 . . . . 0.0 110.392 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' TRP . . . . . 0.55 ' CH2' ' HG2' ' A' ' 18' ' ' ARG . 7.1 p-90 -59.93 -35.86 75.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 108.022 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.615 ' CG2' ' HB3' ' A' ' 53' ' ' ALA . 72.7 t -68.18 -47.99 75.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 109.276 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ARG . . . . . . . . . . . . . 4.2 mtp180 -59.91 -34.94 73.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.462 1.101 . . . . 0.0 110.264 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -69.63 -44.45 70.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.138 . . . . 0.0 109.3 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.702 HG13 HG23 ' A' ' 21' ' ' VAL . 2.4 t -68.4 -36.97 77.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' VAL . . . . . 0.553 HG23 ' O ' ' A' ' 56' ' ' VAL . 16.4 t -58.94 -40.61 80.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.476 1.11 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ARG . . . . . . . . . . . . . 2.0 tmt_? -60.18 -44.71 94.84 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.134 . . . . 0.0 110.326 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' SER . . . . . 0.447 ' O ' ' N ' ' A' ' 65' ' ' ARG . 2.6 t -73.2 -45.29 57.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 109.973 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' MET . . . . . 0.564 ' HB3' ' CD1' ' A' ' 27' ' ' TYR . 0.3 OUTLIER -41.19 -43.22 2.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.517 1.136 . . . . 0.0 110.943 -179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -57.98 -44.86 87.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.535 1.147 . . . . 0.0 109.275 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' ARG . . . . . 0.447 ' N ' ' O ' ' A' ' 62' ' ' SER . 3.9 ttt180 -71.09 -41.36 70.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 110.3 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' LYS . . . . . . . . . . . . . 8.9 tttp -57.96 -36.09 72.07 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 109.326 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -123.65 40.51 3.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 110.016 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASN . . . . . . . . . . . . . 0.9 OUTLIER -67.68 -64.3 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.289 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . 0.403 ' O ' ' C ' ' A' ' 70' ' ' ARG . 7.2 t -100.26 -29.44 12.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 110.397 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ARG . . . . . 0.442 ' O ' HG23 ' A' ' 74' ' ' ILE . 15.3 ttt180 -38.68 -49.54 1.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.154 . . . . 0.0 110.304 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . 0.414 ' C ' ' O ' ' A' ' 70' ' ' ARG . 1.0 OUTLIER -39.1 -51.53 1.88 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 0.0 109.321 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' ASN . . . . . . . . . . . . . 2.6 m-20 -70.03 -41.77 73.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.49 1.119 . . . . 0.0 109.284 -179.953 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' MET . . . . . 0.506 ' O ' ' CE ' ' A' ' 73' ' ' MET . 7.8 tpt -51.19 -19.16 1.09 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.44 1.088 . . . . 0.0 110.998 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . 0.442 HG23 ' O ' ' A' ' 70' ' ' ARG . 0.7 OUTLIER -122.53 126.29 73.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.46 1.1 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' GLN . . . . . . . . . . . . . 19.9 mt-30 -144.83 66.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.124 . . . . 0.0 110.337 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 16.9 m -51.57 115.79 1.79 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 110.367 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.4 110.43 63.04 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.487 1.117 . . . . 0.0 109.316 179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 169.55 22.37 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.497 1.788 . . . . 0.0 111.008 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' THR . . . . . . . . . . . . . 2.5 m -131.59 161.83 31.75 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 0.0 110.418 179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' GLY . . . . . . . . . . . . . . . -90.83 -85.18 1.41 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.49 1.119 . . . . 0.0 111.019 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' THR . . . . . . . . . . . . . 3.2 m -135.78 171.55 14.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.563 0.802 . . . . 0.0 110.418 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -126.6 170.7 11.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 110.29 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' GLN . . . . . . . . . . . . . 16.4 tt0 -122.79 162.17 22.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 110.272 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' SER . . . . . . . . . . . . . 13.4 m -158.38 169.94 23.33 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.451 1.095 . . . . 0.0 109.965 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' THR . . . . . 0.421 HG22 ' N ' ' A' ' 86' ' ' ASN . 99.3 m -92.34 167.85 11.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.527 1.142 . . . . 0.0 110.425 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ASN . . . . . 0.421 ' N ' HG22 ' A' ' 85' ' ' THR . 1.5 p-10 -78.41 166.63 22.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.515 1.134 . . . . 0.0 109.299 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' THR . . . . . . . . . . . . . 67.7 p -131.32 177.2 7.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.391 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . -175.97 110.04 0.1 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.559 1.162 . . . . 0.0 109.287 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' VAL . . . . . 0.447 ' O ' HG13 ' A' ' 89' ' ' VAL . 7.5 p -157.63 117.95 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' THR . . . . . . . . . . . . . 27.7 m -104.03 152.37 22.13 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.406 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' LEU . . . . . 0.531 HD12 ' N ' ' A' ' 92' ' ' THR . 1.6 tp -107.64 132.39 53.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 109.338 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' THR . . . . . 0.531 ' N ' HD12 ' A' ' 91' ' ' LEU . 0.5 OUTLIER -50.64 147.81 4.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.099 . . . . 0.0 110.411 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.983 0 O-C-N 124.522 1.139 . . . . 0.0 111.037 -179.991 . . . . . . . . 0 0 . 1 stop_ save_