data_1rqv_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 1rqv _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 72.5 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.994 -0.372 . . . . 0.0 109.994 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 13.1 mt -98.86 58.07 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.302 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 44.9 p -76.63 167.9 21.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.36 -179.605 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -77.48 -40.68 42.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.377 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.56 -42.79 71.41 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.153 . . . . 0.0 109.318 -179.097 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.425 ' HG3' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -59.52 -30.36 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 110.345 -177.612 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.425 ' N ' ' HG3' ' A' ' 6' ' ' GLN . 46.4 mt -73.29 -27.31 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.047 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 43.3 mm -67.49 -52.56 40.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -178.679 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.428 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 11.5 pt-20 -66.16 -15.31 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.442 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.28 -42.31 62.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 -179.393 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 12.9 t -70.4 -28.33 34.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 178.448 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -90.27 8.06 35.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 -179.752 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . 0.428 ' HB3' ' O ' ' A' ' 9' ' ' GLU . . . -108.23 -30.23 8.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.687 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -98.28 170.43 8.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 111.036 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . 0.4 ' O ' HG23 ' A' ' 19' ' ' VAL . 0.2 OUTLIER -79.48 156.43 27.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.008 178.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . 0.479 ' CG2' ' HG3' ' A' ' 50' ' ' GLU . 91.7 t -52.56 -43.7 43.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.335 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 13.2 mtt -52.87 -46.7 68.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 178.545 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -62.9 -30.1 71.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -178.423 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . 0.4 HG23 ' O ' ' A' ' 15' ' ' SER . 62.7 t -77.2 -36.09 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.467 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.2 t -61.98 -48.06 90.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.296 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -55.12 -48.27 73.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.248 178.356 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.3 tm? -53.82 -67.06 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.415 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.0 mm -45.72 -46.61 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 -179.644 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.96 -39.32 74.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.011 -179.196 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.92 -62.85 1.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.253 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 86.8 mtp -49.68 -39.2 35.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 -179.684 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.477 ' O ' ' C ' ' A' ' 31' ' ' GLY . 11.3 mt-10 -47.41 -43.47 23.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 110.32 -179.394 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -78.2 -47.22 18.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 -178.223 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.78 -65.45 0.59 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -177.629 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.466 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 85.6 m-85 -75.9 -5.84 47.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.962 -176.519 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 27' ' ' GLU . . . 92.59 142.89 11.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.451 1.094 . . . . 0.0 111.062 179.68 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 35.0 m -70.99 -19.38 21.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 0.0 109.295 -177.558 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 54.4 m -75.47 -45.84 36.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 110.019 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.19 -30.1 31.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 -174.297 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -90.73 -15.49 30.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -176.49 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -41.96 -45.77 3.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -178.263 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -62.8 -42.35 99.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.313 -176.262 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 41.6 t -70.57 -37.29 69.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 -177.072 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -64.48 -49.13 72.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 32.9 m -72.49 -28.91 29.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -176.791 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -78.04 -28.78 49.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -177.713 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -96.69 -20.33 18.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -176.385 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . 0.544 ' N ' ' CD ' ' A' ' 44' ' ' PRO . . . -48.02 -49.2 24.27 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -176.59 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' PRO . . . . . 0.544 ' CD ' ' N ' ' A' ' 43' ' ' GLY . 18.3 Cg_endo -75.09 -37.39 2.0 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.473 1.775 . . . . 0.0 110.984 -177.245 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' VAL . . . . . . . . . . . . . 90.2 t -55.33 -39.41 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 -177.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -72.7 -45.14 60.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -176.619 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.16 -38.25 89.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -175.813 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . -55.48 -35.63 65.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -175.794 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 32.7 mt-10 -68.68 -23.37 64.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.287 -174.712 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . 0.48 ' O ' HG22 ' A' ' 52' ' ' THR . 83.1 mt-10 -89.71 -5.86 56.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.279 179.016 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 56.16 46.38 21.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.319 -176.423 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' THR . . . . . 0.48 HG22 ' O ' ' A' ' 50' ' ' GLU . 21.1 p -127.25 39.9 3.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.399 -179.184 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 63.2 mt-10 -119.8 80.98 1.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 178.872 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -103.9 142.76 33.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 111.002 176.331 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -109.98 128.26 55.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 -177.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 61.5 t -107.95 111.14 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 177.894 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.1 mt -107.9 148.14 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 -179.207 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 2.5 tt -105.5 118.82 37.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 109.341 177.737 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 40.0 mtmt -92.97 -58.4 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -178.025 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.73 128.6 33.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -178.403 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.28 -25.03 64.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.084 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.68 -155.79 41.71 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.472 1.108 . . . . 0.0 111.016 -179.523 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.16 39.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 0.766 . . . . 0.0 109.331 -178.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -154.42 56.4 0.7 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 -179.766 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 -178.789 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.43 -62.05 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -177.831 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.36 -40.4 74.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 38.7 t -57.12 -58.47 5.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 -178.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.5 -37.86 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -178.283 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 24.7 mttt -64.71 -51.85 60.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.563 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.8 -42.27 75.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.315 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 79.2 t -58.97 -77.67 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -178.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.65 -28.57 6.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 -177.744 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.0 -34.2 62.02 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.553 1.158 . . . . 0.0 110.973 -178.422 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.85 -22.42 27.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 0.778 . . . . 0.0 109.315 -177.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.5 p -116.21 -75.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.378 -178.081 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.16 17.41 3.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.442 1.089 . . . . 0.0 110.996 -178.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 26.4 mt -70.73 154.24 42.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 0.757 . . . . 0.0 109.296 179.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.76 145.81 23.57 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.499 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 11.6 tp -41.65 -48.31 4.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 0.747 . . . . 0.0 109.316 179.743 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 34.5 ttpt -58.91 -64.23 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 -179.31 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.53 -47.64 3.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 110.304 -179.211 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.15 -45.67 93.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.295 -178.263 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 55.2 tttp -55.99 -55.58 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 -179.117 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -55.66 -48.2 75.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 -179.193 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.09 -58.06 5.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.325 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 50.8 t -58.53 -40.78 79.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -177.454 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 74.3 mt-10 -72.56 -13.89 61.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 110.303 -176.359 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 77.5 p -103.24 24.03 11.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.988 -176.407 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.518 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -53.29 146.44 22.22 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.518 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.99 154.3 99.63 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.005 -2.498 . . . . 0.0 110.995 0.084 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.49 133.27 25.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -178.282 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.57 123.67 22.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.6 mt -85.7 -47.78 9.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 177.286 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.2 mtpt -140.96 155.52 46.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 177.275 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -137.78 124.04 20.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 65.04 52.01 45.56 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 178.663 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.6 m -114.25 159.45 14.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.279 179.716 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.8 144.82 42.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 179.003 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.2 tmtt? -55.13 -45.87 75.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -178.798 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 12.9 m-20 -52.97 -44.9 67.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.364 -177.873 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -66.8 -43.85 82.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 109.293 -178.104 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -57.46 -48.23 79.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 -178.497 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -70.41 -24.72 62.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 -176.32 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . 0.405 ' O ' ' HG2' ' A' ' 108' ' ' LYS . . . -65.22 -50.92 64.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -176.773 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.419 ' O ' HD23 ' A' ' 110' ' ' LEU . 15.5 tp -69.37 -40.6 77.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 178.733 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -51.8 -53.53 39.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 -179.266 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.45 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 13.1 pttp -60.06 -32.97 71.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -178.235 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . 0.45 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.69 -43.36 93.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.342 -179.879 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . 0.419 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.6 OUTLIER -62.14 -44.02 97.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.493 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 -61.77 -43.52 98.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 -178.807 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -55.58 -35.99 66.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.392 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.32 -31.27 30.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.365 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.98 58.9 0.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.501 1.125 . . . . 0.0 110.953 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.05 160.52 32.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 0.79 . . . . 0.0 109.348 -179.269 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.4 tp10 -97.0 119.22 35.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 110.284 -179.859 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 41.1 t -113.76 164.32 9.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -178.913 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 29.6 tt0 -132.15 129.31 39.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.243 179.115 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.0 t -116.34 120.95 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 178.716 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.238 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 72.9 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 4.2 mt -116.57 63.89 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.321 179.736 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 48.5 p -85.99 159.82 19.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 178.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 11.1 mtmt -54.59 -46.94 73.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.309 -179.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -61.83 -48.81 78.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.279 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -53.39 -28.97 32.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.306 -177.572 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 47.8 mt -75.08 -34.7 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.025 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 56.0 mt -57.93 -52.4 58.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.428 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.9 mt-10 -68.38 -15.11 63.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.286 -178.769 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.99 -38.85 52.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -178.696 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.466 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 45.0 t -70.45 -29.41 38.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.354 -179.803 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.82 9.51 24.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.221 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.93 -28.77 12.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 -179.674 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.8 mtt -104.23 170.65 7.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.014 -179.301 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.68 166.27 23.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 110.035 -179.739 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 73.1 t -60.57 -45.35 97.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.609 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mmt -58.02 -45.42 86.94 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 110.985 179.819 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -62.55 -27.61 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 24.4 t -76.49 -40.74 34.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.323 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 13.5 t -53.21 -41.39 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 178.207 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -63.4 -43.07 98.6 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 178.321 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . 0.403 ' O ' ' HB3' ' B' ' 25' ' ' ALA . 1.3 tm? -53.35 -66.02 0.46 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 178.649 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.17 -41.17 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.308 -178.934 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -63.34 -40.31 96.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.999 -177.354 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . 0.403 ' HB3' ' O ' ' B' ' 22' ' ' LEU . . . -54.7 -53.62 52.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 -176.699 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' MET . . . . . . . . . . . . . 23.6 mtt -52.28 -48.51 65.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.987 -179.116 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 35.2 mt-10 -45.74 -47.37 15.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 110.289 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -76.01 -47.77 23.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.275 -178.731 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 18.1 tptt -50.94 -66.51 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -178.622 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 92.8 m-85 -72.11 -3.5 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.01 50.12 9.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.121 . . . . 0.0 111.054 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 8.3 p -97.11 43.2 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.466 0.744 . . . . 0.0 109.321 179.32 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 29.4 m -146.47 63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.994 -179.26 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 175.14 80.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 179.162 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -137.35 -73.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 179.462 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -140.0 -74.16 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.317 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . 55.21 -177.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.273 -178.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 8.7 p -110.63 162.03 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 109.291 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 39' ' ' ALA . . . . . . . . . . . . . . . -70.42 -90.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -178.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 40' ' ' VAL . . . . . . . . . . . . . 39.9 t 61.53 66.07 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -178.341 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 41' ' ' ALA . . . . . . . . . . . . . . . -104.2 83.56 2.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.603 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 42' ' ' ALA . . . . . . . . . . . . . . . -81.38 116.2 21.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.648 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 43' ' ' GLY . . . . . . . . . . . . . . . -77.44 157.54 46.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 0.0 111.027 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 138.85 23.52 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.494 1.787 . . . . 0.0 110.961 179.42 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 12.8 p -42.17 130.51 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.259 -179.697 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -140.16 140.04 35.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 110.268 -179.739 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 47' ' ' ALA . . . . . 0.503 ' O ' ' CB ' ' B' ' 48' ' ' ALA . . . -50.6 176.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 179.05 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 48' ' ' ALA . . . . . 0.503 ' CB ' ' O ' ' B' ' 47' ' ' ALA . . . 85.02 65.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 178.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 49' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -90.79 157.43 17.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 110.266 179.022 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -89.7 167.88 12.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 51' ' ' LYS . . . . . . . . . . . . . 47.0 tttp -132.78 70.08 1.47 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 52' ' ' THR . . . . . . . . . . . . . 26.6 p -130.01 34.68 4.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 110.406 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 53' ' ' GLU . . . . . . . . . . . . . 61.4 mt-10 -127.23 81.75 2.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 -179.692 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 54' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -104.32 142.92 33.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 111.012 179.18 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 55' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -112.61 130.86 55.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 -179.69 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 56' ' ' VAL . . . . . . . . . . . . . 58.9 t -108.2 112.53 40.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 0.0 109.263 179.373 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 57' ' ' ILE . . . . . . . . . . . . . 30.0 mt -107.42 147.71 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 58' ' ' LEU . . . . . . . . . . . . . 2.6 tt -106.29 120.04 40.82 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 178.454 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 59' ' ' LYS . . . . . . . . . . . . . 40.0 mtmt -92.8 -60.15 1.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 -177.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.28 128.62 32.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -178.393 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.28 -24.98 64.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 178.716 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.53 -156.3 42.68 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 -179.524 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.51 39.66 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 0.763 . . . . 0.0 109.317 -178.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 64' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -154.16 56.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.03 -26.75 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.471 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.38 -61.64 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -178.065 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.15 -40.92 74.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.334 -178.776 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 68' ' ' VAL . . . . . . . . . . . . . 42.4 t -56.91 -57.57 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.339 -179.13 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 69' ' ' ILE . . . . . . . . . . . . . 34.9 mt -48.63 -38.09 9.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -178.143 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 70' ' ' LYS . . . . . . . . . . . . . 24.9 mttt -64.84 -51.63 61.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.82 -41.48 74.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.299 -179.697 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 72' ' ' VAL . . . . . . . . . . . . . 81.4 t -59.37 -77.37 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 -178.753 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.31 -28.61 5.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -178.028 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.82 -35.04 62.07 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 110.981 -178.078 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.63 -22.24 28.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 0.783 . . . . 0.0 109.287 -177.566 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 76' ' ' THR . . . . . . . . . . . . . 75.5 p -115.84 -74.87 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.426 -178.039 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.24 17.82 3.57 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.511 1.132 . . . . 0.0 111.016 -178.904 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 78' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.62 154.23 42.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 0.786 . . . . 0.0 109.32 179.319 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.01 145.45 25.51 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 179.709 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 80' ' ' LEU . . . . . . . . . . . . . 11.8 tp -41.41 -48.49 3.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 0.74 . . . . 0.0 109.312 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 81' ' ' LYS . . . . . . . . . . . . . 34.6 ttpt -58.21 -64.02 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.089 . . . . 0.0 109.312 -179.344 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.15 -48.04 3.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 -179.101 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.41 -45.82 92.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -178.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 84' ' ' LYS . . . . . . . . . . . . . 55.5 tttp -56.14 -55.14 36.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.326 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 85' ' ' ASP . . . . . . . . . . . . . 68.6 m-20 -55.12 -47.96 74.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -178.929 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.0 -59.35 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.32 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 87' ' ' VAL . . . . . . . . . . . . . 55.0 t -59.21 -39.54 78.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -177.499 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 88' ' ' GLU . . . . . . . . . . . . . 73.2 mt-10 -69.89 -15.09 63.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.323 -177.278 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 89' ' ' SER . . . . . . . . . . . . . 69.5 p -104.38 22.31 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.971 -178.566 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 90' ' ' ALA . . . . . 0.524 ' HA ' ' C ' ' B' ' 91' ' ' PRO . . . -53.27 147.05 19.7 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.268 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 91' ' ' PRO . . . . . 0.524 ' C ' ' HA ' ' B' ' 90' ' ' ALA . 18.3 Cg_endo -75.0 156.04 99.94 Favored 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.953 -2.52 . . . . 0.0 111.008 -0.132 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.22 134.89 24.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.25 -178.571 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.77 127.43 32.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 178.536 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 94' ' ' LEU . . . . . . . . . . . . . 6.6 mt -84.68 -51.71 6.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 95' ' ' LYS . . . . . . . . . . . . . 21.9 mtpt -143.71 157.35 44.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.302 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -137.55 124.48 21.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.1 52.27 38.13 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.479 1.112 . . . . 0.0 111.015 178.539 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 98' ' ' VAL . . . . . . . . . . . . . 17.2 m -112.58 160.47 12.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 0.759 . . . . 0.0 109.283 179.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.89 144.12 45.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.976 -179.771 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 100' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -56.09 -46.08 79.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 -179.361 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 101' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -52.99 -45.11 67.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -177.796 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -67.32 -43.69 80.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 103' ' ' ALA . . . . . . . . . . . . . . . -57.43 -48.9 77.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 109.257 -178.303 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 104' ' ' GLU . . . . . . . . . . . . . 15.4 tt0 -70.52 -25.92 63.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 -176.88 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.89 -50.28 65.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.29 -178.036 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 106' ' ' LEU . . . . . 0.413 ' O ' HD23 ' B' ' 110' ' ' LEU . 15.5 tp -69.26 -41.0 77.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 178.826 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 107' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -52.08 -53.72 38.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 -179.161 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 108' ' ' LYS . . . . . 0.441 ' HG3' ' N ' ' B' ' 109' ' ' ALA . 13.1 pttp -59.52 -33.24 71.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.295 -178.23 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 109' ' ' ALA . . . . . 0.441 ' N ' ' HG3' ' B' ' 108' ' ' LYS . . . -64.68 -43.5 93.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 -179.643 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 110' ' ' LEU . . . . . 0.413 HD23 ' O ' ' B' ' 106' ' ' LEU . 0.6 OUTLIER -62.05 -44.14 97.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 179.463 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 111' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -61.52 -44.11 97.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 -178.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mm-40 -55.58 -35.18 65.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.48 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.15 -30.72 27.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.281 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.17 58.78 0.91 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.18 160.99 31.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 0.795 . . . . 0.0 109.321 -179.326 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 116' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -97.65 119.76 36.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.336 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 117' ' ' VAL . . . . . . . . . . . . . 38.6 t -113.92 164.29 10.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 -178.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 118' ' ' GLU . . . . . . . . . . . . . 29.2 tt0 -132.53 129.72 39.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 178.701 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 119' ' ' VAL . . . . . . . . . . . . . 51.4 t -116.13 121.29 67.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 179.693 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.635 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 72.5 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.994 -0.372 . . . . 0.0 109.994 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 13.1 mt -98.86 58.07 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.302 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 44.9 p -76.63 167.9 21.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.36 -179.605 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.524 ' HG2' HD23 ' B' ' 22' ' ' LEU . 0.5 OUTLIER -77.48 -40.68 42.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.377 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.56 -42.79 71.41 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.153 . . . . 0.0 109.318 -179.097 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.427 ' HG3' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -59.52 -30.36 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 110.345 -177.612 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.427 ' N ' ' HG3' ' A' ' 6' ' ' GLN . 46.4 mt -73.29 -27.31 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.047 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.479 HD11 ' HB3' ' B' ' 25' ' ' ALA . 43.3 mm -67.49 -52.56 40.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -178.679 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -66.16 -15.31 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.442 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.28 -42.31 62.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 -179.393 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.486 HG21 ' CE ' ' B' ' 26' ' ' MET . 12.9 t -70.4 -28.33 34.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 178.448 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.545 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -90.27 8.06 35.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 -179.752 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.23 -30.23 8.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.687 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -98.28 170.43 8.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 111.036 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.48 156.43 27.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.008 178.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . 0.796 HG21 ' HG3' ' A' ' 50' ' ' GLU . 91.7 t -52.56 -43.7 43.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.335 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 13.2 mtt -52.87 -46.7 68.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 178.545 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -62.9 -30.1 71.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -178.423 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 62.7 t -77.2 -36.09 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.467 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.2 t -61.98 -48.06 90.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.296 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -55.12 -48.27 73.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.248 178.356 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.473 HD13 ' C ' ' A' ' 22' ' ' LEU . 3.3 tm? -53.82 -67.06 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.415 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.412 HD13 ' HA ' ' A' ' 23' ' ' ILE . 18.0 mm -45.72 -46.61 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 -179.644 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.96 -39.32 74.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.011 -179.196 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.7 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.92 -62.85 1.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.253 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 86.8 mtp -49.68 -39.2 35.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 -179.684 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.477 ' O ' ' C ' ' A' ' 31' ' ' GLY . 11.3 mt-10 -47.41 -43.47 23.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 110.32 -179.394 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -78.2 -47.22 18.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 -178.223 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.78 -65.45 0.59 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -177.629 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 85.6 m-85 -75.9 -5.84 47.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.962 -176.519 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 27' ' ' GLU . . . 92.59 142.89 11.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.451 1.094 . . . . 0.0 111.062 179.68 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.704 ' O ' ' HB2' ' A' ' 36' ' ' ALA . 35.0 m -70.99 -19.38 21.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 0.0 109.295 -177.558 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 54.4 m -75.47 -45.84 36.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 110.019 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.19 -30.1 31.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 -174.297 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -90.73 -15.49 30.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -176.49 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.704 ' HB2' ' O ' ' A' ' 32' ' ' VAL . . . -41.96 -45.77 3.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -178.263 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -62.8 -42.35 99.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.313 -176.262 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 41.6 t -70.57 -37.29 69.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 -177.072 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -64.48 -49.13 72.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.401 HG22 ' O ' ' A' ' 36' ' ' ALA . 32.9 m -72.49 -28.91 29.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -176.791 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -78.04 -28.78 49.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -177.713 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -96.69 -20.33 18.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -176.385 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . 0.544 ' N ' ' CD ' ' A' ' 44' ' ' PRO . . . -48.02 -49.2 24.27 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -176.59 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' PRO . . . . . 0.544 ' CD ' ' N ' ' A' ' 43' ' ' GLY . 18.3 Cg_endo -75.09 -37.39 2.0 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.473 1.775 . . . . 0.0 110.984 -177.245 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' VAL . . . . . 0.516 HG13 HG11 ' B' ' 32' ' ' VAL . 90.2 t -55.33 -39.41 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 -177.883 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -72.7 -45.14 60.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -176.619 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.16 -38.25 89.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -175.813 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . 0.52 ' HB2' ' OE1' ' A' ' 53' ' ' GLU . . . -55.48 -35.63 65.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -175.794 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . 0.428 ' HB2' HG22 ' A' ' 16' ' ' VAL . 32.7 mt-10 -68.68 -23.37 64.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.287 -174.712 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . 0.796 ' HG3' HG21 ' A' ' 16' ' ' VAL . 83.1 mt-10 -89.71 -5.86 56.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.279 179.016 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 56.16 46.38 21.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.319 -176.423 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' THR . . . . . 0.479 HG23 ' O ' ' A' ' 50' ' ' GLU . 21.1 p -127.25 39.9 3.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.399 -179.184 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLU . . . . . 0.52 ' OE1' ' HB2' ' A' ' 48' ' ' ALA . 63.2 mt-10 -119.8 80.98 1.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 178.872 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -103.9 142.76 33.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 111.002 176.331 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -109.98 128.26 55.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 -177.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' VAL . . . . . 0.467 HG21 ' HA ' ' A' ' 103' ' ' ALA . 61.5 t -107.95 111.14 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 177.894 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.1 mt -107.9 148.14 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 -179.207 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.555 ' O ' HD23 ' A' ' 58' ' ' LEU . 2.5 tt -105.5 118.82 37.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 109.341 177.737 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 40.0 mtmt -92.97 -58.4 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -178.025 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.73 128.6 33.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -178.403 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.28 -25.03 64.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.084 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.68 -155.79 41.71 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.472 1.108 . . . . 0.0 111.016 -179.523 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.16 39.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 0.766 . . . . 0.0 109.331 -178.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.448 ' O ' HG23 ' A' ' 68' ' ' VAL . 9.3 t-20 -154.42 56.4 0.7 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 -179.766 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 -178.789 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.43 -62.05 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -177.831 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.36 -40.4 74.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.659 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.448 HG23 ' O ' ' A' ' 64' ' ' ASN . 38.7 t -57.12 -58.47 5.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 -178.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.5 -37.86 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -178.283 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 24.7 mttt -64.71 -51.85 60.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.563 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.8 -42.27 75.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.315 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.751 HG22 HD21 ' A' ' 94' ' ' LEU . 79.2 t -58.97 -77.67 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -178.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.65 -28.57 6.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 -177.744 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.0 -34.2 62.02 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.553 1.158 . . . . 0.0 110.973 -178.422 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.85 -22.42 27.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 0.778 . . . . 0.0 109.315 -177.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.5 p -116.21 -75.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.378 -178.081 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.16 17.41 3.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.442 1.089 . . . . 0.0 110.996 -178.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 26.4 mt -70.73 154.24 42.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 0.757 . . . . 0.0 109.296 179.753 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.76 145.81 23.57 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.499 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 11.6 tp -41.65 -48.31 4.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 0.747 . . . . 0.0 109.316 179.743 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 34.5 ttpt -58.91 -64.23 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 -179.31 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.53 -47.64 3.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 110.304 -179.211 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.15 -45.67 93.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.295 -178.263 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 55.2 tttp -55.99 -55.58 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 -179.117 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -55.66 -48.2 75.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 -179.193 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.09 -58.06 5.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.325 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 50.8 t -58.53 -40.78 79.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -177.454 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 74.3 mt-10 -72.56 -13.89 61.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 110.303 -176.359 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 77.5 p -103.24 24.03 11.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.988 -176.407 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -53.29 146.44 22.22 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.99 154.3 99.63 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.005 -2.498 . . . . 0.0 110.995 0.084 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.49 133.27 25.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -178.282 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.57 123.67 22.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.751 HD21 HG22 ' A' ' 72' ' ' VAL . 7.6 mt -85.7 -47.78 9.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 177.286 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.2 mtpt -140.96 155.52 46.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 177.275 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -137.78 124.04 20.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 65.04 52.01 45.56 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 178.663 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.6 m -114.25 159.45 14.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.279 179.716 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.8 144.82 42.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 179.003 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.2 tmtt? -55.13 -45.87 75.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -178.798 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 12.9 m-20 -52.97 -44.9 67.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.364 -177.873 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -66.8 -43.85 82.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 109.293 -178.104 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ALA . . . . . 0.467 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -57.46 -48.23 79.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 -178.497 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -70.41 -24.72 62.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 -176.32 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ALA . . . . . 0.405 ' O ' ' HG2' ' A' ' 108' ' ' LYS . . . -65.22 -50.92 64.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -176.773 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.446 ' O ' ' HB3' ' A' ' 109' ' ' ALA . 15.5 tp -69.37 -40.6 77.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 178.733 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -51.8 -53.53 39.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 -179.266 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.451 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 13.1 pttp -60.06 -32.97 71.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -178.235 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ALA . . . . . 0.451 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.69 -43.36 93.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.342 -179.879 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.485 ' HB2' HG21 ' A' ' 117' ' ' VAL . 0.6 OUTLIER -62.14 -44.02 97.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.493 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 -61.77 -43.52 98.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 -178.807 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -55.58 -35.99 66.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.392 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.32 -31.27 30.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.365 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.98 58.9 0.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.501 1.125 . . . . 0.0 110.953 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.05 160.52 32.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 0.79 . . . . 0.0 109.348 -179.269 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.4 tp10 -97.0 119.22 35.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 110.284 -179.859 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.485 HG21 ' HB2' ' A' ' 110' ' ' LEU . 41.1 t -113.76 164.32 9.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -178.913 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.462 ' N ' HG12 ' A' ' 117' ' ' VAL . 29.6 tt0 -132.15 129.31 39.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.243 179.115 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.0 t -116.34 120.95 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 178.716 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.238 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 72.9 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 4.2 mt -116.57 63.89 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.321 179.736 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 48.5 p -85.99 159.82 19.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 178.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 11.1 mtmt -54.59 -46.94 73.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.309 -179.769 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -61.83 -48.81 78.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.279 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -53.39 -28.97 32.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.306 -177.572 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.444 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 47.8 mt -75.08 -34.7 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.025 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.7 HD11 ' HB1' ' A' ' 25' ' ' ALA . 56.0 mt -57.93 -52.4 58.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.428 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.9 mt-10 -68.38 -15.11 63.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.286 -178.769 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.99 -38.85 52.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -178.696 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 45.0 t -70.45 -29.41 38.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.354 -179.803 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.82 9.51 24.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.221 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.93 -28.77 12.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 -179.674 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.8 mtt -104.23 170.65 7.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.014 -179.301 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.68 166.27 23.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 110.035 -179.739 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 73.1 t -60.57 -45.35 97.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.609 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mmt -58.02 -45.42 86.94 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 110.985 179.819 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -62.55 -27.61 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 24.4 t -76.49 -40.74 34.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.323 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 13.5 t -53.21 -41.39 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 178.207 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -63.4 -43.07 98.6 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 178.321 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.524 HD23 ' HG2' ' A' ' 4' ' ' LYS . 1.3 tm? -53.35 -66.02 0.46 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 178.649 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.17 -41.17 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.308 -178.934 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -63.34 -40.31 96.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.999 -177.354 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.479 ' HB3' HD11 ' A' ' 8' ' ' ILE . . . -54.7 -53.62 52.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 -176.699 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.486 ' CE ' HG21 ' A' ' 11' ' ' VAL . 23.6 mtt -52.28 -48.51 65.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.987 -179.116 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 35.2 mt-10 -45.74 -47.37 15.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 110.289 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -76.01 -47.77 23.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.275 -178.731 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 18.1 tptt -50.94 -66.51 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -178.622 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.545 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 92.8 m-85 -72.11 -3.5 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.01 50.12 9.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.121 . . . . 0.0 111.054 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.533 HG22 ' O ' ' B' ' 32' ' ' VAL . 8.3 p -97.11 43.2 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.466 0.744 . . . . 0.0 109.321 179.32 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 33' ' ' SER . . . . . 0.52 ' O ' ' HB2' ' B' ' 34' ' ' ALA . 29.4 m -146.47 63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.994 -179.26 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 34' ' ' ALA . . . . . 0.52 ' HB2' ' O ' ' B' ' 33' ' ' SER . . . 175.14 80.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 179.162 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -137.35 -73.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 179.462 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -140.0 -74.16 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.317 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . 55.21 -177.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.273 -178.659 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 8.7 p -110.63 162.03 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 109.291 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 39' ' ' ALA . . . . . . . . . . . . . . . -70.42 -90.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -178.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 40' ' ' VAL . . . . . . . . . . . . . 39.9 t 61.53 66.07 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -178.341 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 41' ' ' ALA . . . . . . . . . . . . . . . -104.2 83.56 2.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.603 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 42' ' ' ALA . . . . . . . . . . . . . . . -81.38 116.2 21.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.648 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 43' ' ' GLY . . . . . . . . . . . . . . . -77.44 157.54 46.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 0.0 111.027 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 138.85 23.52 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.494 1.787 . . . . 0.0 110.961 179.42 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 12.8 p -42.17 130.51 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.259 -179.697 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -140.16 140.04 35.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 110.268 -179.739 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 47' ' ' ALA . . . . . 0.707 ' O ' ' HB3' ' B' ' 48' ' ' ALA . . . -50.6 176.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 179.05 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 48' ' ' ALA . . . . . 0.707 ' HB3' ' O ' ' B' ' 47' ' ' ALA . . . 85.02 65.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 178.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 49' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -90.79 157.43 17.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 110.266 179.022 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -89.7 167.88 12.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 51' ' ' LYS . . . . . . . . . . . . . 47.0 tttp -132.78 70.08 1.47 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 52' ' ' THR . . . . . . . . . . . . . 26.6 p -130.01 34.68 4.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 110.406 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 53' ' ' GLU . . . . . . . . . . . . . 61.4 mt-10 -127.23 81.75 2.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 -179.692 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 54' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -104.32 142.92 33.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 111.012 179.18 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 55' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -112.61 130.86 55.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 -179.69 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 56' ' ' VAL . . . . . 0.458 HG21 ' HA ' ' B' ' 103' ' ' ALA . 58.9 t -108.2 112.53 40.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 0.0 109.263 179.373 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 57' ' ' ILE . . . . . . . . . . . . . 30.0 mt -107.42 147.71 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 58' ' ' LEU . . . . . 0.519 ' O ' HD23 ' B' ' 58' ' ' LEU . 2.6 tt -106.29 120.04 40.82 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 178.454 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 59' ' ' LYS . . . . . . . . . . . . . 40.0 mtmt -92.8 -60.15 1.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 -177.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.28 128.62 32.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -178.393 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.28 -24.98 64.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 178.716 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.53 -156.3 42.68 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 -179.524 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.51 39.66 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 0.763 . . . . 0.0 109.317 -178.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 64' ' ' ASN . . . . . 0.463 ' O ' HG23 ' B' ' 68' ' ' VAL . 9.3 t-20 -154.16 56.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.03 -26.75 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.471 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.38 -61.64 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -178.065 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.15 -40.92 74.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.334 -178.776 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 68' ' ' VAL . . . . . 0.463 HG23 ' O ' ' B' ' 64' ' ' ASN . 42.4 t -56.91 -57.57 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.339 -179.13 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 69' ' ' ILE . . . . . . . . . . . . . 34.9 mt -48.63 -38.09 9.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -178.143 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 70' ' ' LYS . . . . . . . . . . . . . 24.9 mttt -64.84 -51.63 61.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.82 -41.48 74.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.299 -179.697 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 72' ' ' VAL . . . . . 0.779 HG22 HD21 ' B' ' 94' ' ' LEU . 81.4 t -59.37 -77.37 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 -178.753 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.31 -28.61 5.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -178.028 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.82 -35.04 62.07 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 110.981 -178.078 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.63 -22.24 28.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 0.783 . . . . 0.0 109.287 -177.566 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 76' ' ' THR . . . . . . . . . . . . . 75.5 p -115.84 -74.87 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.426 -178.039 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.24 17.82 3.57 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.511 1.132 . . . . 0.0 111.016 -178.904 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 78' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.62 154.23 42.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 0.786 . . . . 0.0 109.32 179.319 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.01 145.45 25.51 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 179.709 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 80' ' ' LEU . . . . . . . . . . . . . 11.8 tp -41.41 -48.49 3.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 0.74 . . . . 0.0 109.312 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 81' ' ' LYS . . . . . . . . . . . . . 34.6 ttpt -58.21 -64.02 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.089 . . . . 0.0 109.312 -179.344 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.15 -48.04 3.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 -179.101 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.41 -45.82 92.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -178.289 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 84' ' ' LYS . . . . . . . . . . . . . 55.5 tttp -56.14 -55.14 36.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.326 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 85' ' ' ASP . . . . . . . . . . . . . 68.6 m-20 -55.12 -47.96 74.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -178.929 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.0 -59.35 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.32 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 87' ' ' VAL . . . . . . . . . . . . . 55.0 t -59.21 -39.54 78.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -177.499 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 88' ' ' GLU . . . . . . . . . . . . . 73.2 mt-10 -69.89 -15.09 63.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.323 -177.278 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 89' ' ' SER . . . . . . . . . . . . . 69.5 p -104.38 22.31 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.971 -178.566 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' B' ' 91' ' ' PRO . . . -53.27 147.05 19.7 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.268 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' B' ' 90' ' ' ALA . 18.3 Cg_endo -75.0 156.04 99.94 Favored 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.953 -2.52 . . . . 0.0 111.008 -0.132 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.22 134.89 24.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.25 -178.571 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.77 127.43 32.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 178.536 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 94' ' ' LEU . . . . . 0.779 HD21 HG22 ' B' ' 72' ' ' VAL . 6.6 mt -84.68 -51.71 6.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 95' ' ' LYS . . . . . . . . . . . . . 21.9 mtpt -143.71 157.35 44.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.302 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -137.55 124.48 21.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.1 52.27 38.13 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.479 1.112 . . . . 0.0 111.015 178.539 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 98' ' ' VAL . . . . . . . . . . . . . 17.2 m -112.58 160.47 12.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 0.759 . . . . 0.0 109.283 179.062 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.89 144.12 45.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.976 -179.771 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 100' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -56.09 -46.08 79.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 -179.361 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 101' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -52.99 -45.11 67.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -177.796 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -67.32 -43.69 80.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 103' ' ' ALA . . . . . 0.458 ' HA ' HG21 ' B' ' 56' ' ' VAL . . . -57.43 -48.9 77.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 109.257 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 104' ' ' GLU . . . . . . . . . . . . . 15.4 tt0 -70.52 -25.92 63.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 -176.88 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.89 -50.28 65.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.29 -178.036 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 106' ' ' LEU . . . . . 0.434 ' O ' ' HB3' ' B' ' 109' ' ' ALA . 15.5 tp -69.26 -41.0 77.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 178.826 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 107' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -52.08 -53.72 38.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 -179.161 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 108' ' ' LYS . . . . . 0.44 ' HG3' ' N ' ' B' ' 109' ' ' ALA . 13.1 pttp -59.52 -33.24 71.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.295 -178.23 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 109' ' ' ALA . . . . . 0.44 ' N ' ' HG3' ' B' ' 108' ' ' LYS . . . -64.68 -43.5 93.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 -179.643 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 110' ' ' LEU . . . . . 0.465 ' HB2' HG21 ' B' ' 117' ' ' VAL . 0.6 OUTLIER -62.05 -44.14 97.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 179.463 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 111' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -61.52 -44.11 97.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 -178.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mm-40 -55.58 -35.18 65.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.48 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.15 -30.72 27.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.281 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.17 58.78 0.91 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.18 160.99 31.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 0.795 . . . . 0.0 109.321 -179.326 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 116' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -97.65 119.76 36.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.336 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 117' ' ' VAL . . . . . 0.465 HG21 ' HB2' ' B' ' 110' ' ' LEU . 38.6 t -113.92 164.29 10.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 -178.865 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 118' ' ' GLU . . . . . 0.458 ' N ' HG12 ' B' ' 117' ' ' VAL . 29.2 tt0 -132.53 129.72 39.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 178.701 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 119' ' ' VAL . . . . . . . . . . . . . 51.4 t -116.13 121.29 67.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 179.693 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.635 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 72.5 m . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 109.994 -0.372 . . . . 0.0 109.994 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 13.1 mt -98.86 58.07 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 0.0 109.302 -179.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 44.9 p -76.63 167.9 21.02 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.36 -179.605 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.524 ' HG2' HD23 ' B' ' 22' ' ' LEU . 0.5 OUTLIER -77.48 -40.68 42.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 1.121 . . . . 0.0 109.332 178.377 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -54.56 -42.79 71.41 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.153 . . . . 0.0 109.318 -179.097 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.427 ' HG3' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -59.52 -30.36 68.54 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.477 1.111 . . . . 0.0 110.345 -177.612 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.427 ' N ' ' HG3' ' A' ' 6' ' ' GLN . 46.4 mt -73.29 -27.31 23.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.047 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.479 HD11 ' HB3' ' B' ' 25' ' ' ALA . 43.3 mm -67.49 -52.56 40.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 1.135 . . . . 0.0 109.308 -178.679 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -66.16 -15.31 63.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.461 1.101 . . . . 0.0 110.299 -179.442 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.28 -42.31 62.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.508 1.13 . . . . 0.0 109.346 -179.393 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.486 HG21 ' CE ' ' B' ' 26' ' ' MET . 12.9 t -70.4 -28.33 34.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 178.448 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.545 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -90.27 8.06 35.14 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.546 1.154 . . . . 0.0 109.306 -179.752 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -108.23 -30.23 8.48 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.286 179.687 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.3 mtt -98.28 170.43 8.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.537 1.148 . . . . 0.0 111.036 -179.172 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.48 156.43 27.83 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 110.008 178.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . 0.796 HG21 ' HG3' ' A' ' 50' ' ' GLU . 91.7 t -52.56 -43.7 43.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 0.0 109.268 -179.335 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 13.2 mtt -52.87 -46.7 68.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 0.0 110.98 178.545 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -62.9 -30.1 71.27 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 0.0 109.279 -178.423 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 62.7 t -77.2 -36.09 23.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 109.311 -179.467 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.2 t -61.98 -48.06 90.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.443 1.089 . . . . 0.0 109.296 177.65 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 21.2 mt-10 -55.12 -48.27 73.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.248 178.356 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.473 ' C ' HD13 ' A' ' 22' ' ' LEU . 3.3 tm? -53.82 -67.06 0.29 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.282 -179.415 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.412 HD13 ' HA ' ' A' ' 23' ' ' ILE . 18.0 mm -45.72 -46.61 4.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.33 -179.644 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.9 m -56.96 -39.32 74.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.468 1.105 . . . . 0.0 110.011 -179.196 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.7 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.92 -62.85 1.5 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 109.29 179.253 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 86.8 mtp -49.68 -39.2 35.8 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 111.009 -179.684 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.477 ' O ' ' C ' ' A' ' 31' ' ' GLY . 11.3 mt-10 -47.41 -43.47 23.66 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 0.0 110.32 -179.394 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 24.8 tt0 -78.2 -47.22 18.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.514 1.134 . . . . 0.0 110.272 -178.223 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.78 -65.45 0.59 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.288 -177.629 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 85.6 m-85 -75.9 -5.84 47.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.495 1.122 . . . . 0.0 110.962 -176.519 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . 0.477 ' C ' ' O ' ' A' ' 27' ' ' GLU . . . 92.59 142.89 11.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.451 1.094 . . . . 0.0 111.062 179.68 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.704 ' O ' ' HB2' ' A' ' 36' ' ' ALA . 35.0 m -70.99 -19.38 21.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.527 0.78 . . . . 0.0 109.295 -177.558 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 54.4 m -75.47 -45.84 36.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.452 1.095 . . . . 0.0 110.019 -179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . . . . . . . . . . . -82.19 -30.1 31.1 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 109.318 -174.297 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -90.73 -15.49 30.15 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.327 -176.49 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.704 ' HB2' ' O ' ' A' ' 32' ' ' VAL . . . -41.96 -45.77 3.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.278 -178.263 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . -62.8 -42.35 99.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.313 -176.262 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 41.6 t -70.57 -37.29 69.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 109.329 -177.072 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -64.48 -49.13 72.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.516 1.135 . . . . 0.0 109.348 -175.495 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.401 HG22 ' O ' ' A' ' 36' ' ' ALA . 32.9 m -72.49 -28.91 29.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 109.319 -176.791 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . -78.04 -28.78 49.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 0.0 109.298 -177.713 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -96.69 -20.33 18.34 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -176.385 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . 0.544 ' N ' ' CD ' ' A' ' 44' ' ' PRO . . . -48.02 -49.2 24.27 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.493 1.121 . . . . 0.0 110.991 -176.59 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' PRO . . . . . 0.544 ' CD ' ' N ' ' A' ' 43' ' ' GLY . 18.3 Cg_endo -75.09 -37.39 2.0 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.473 1.775 . . . . 0.0 110.984 -177.245 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' VAL . . . . . 0.516 HG13 HG11 ' B' ' 32' ' ' VAL . 90.2 t -55.33 -39.41 52.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 -177.883 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 80.2 mt-10 -72.7 -45.14 60.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.457 1.098 . . . . 0.0 110.289 -176.619 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -65.16 -38.25 89.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 109.302 -175.813 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . 0.52 ' HB2' ' OE1' ' A' ' 53' ' ' GLU . . . -55.48 -35.63 65.75 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 0.0 109.274 -175.794 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . 0.428 ' HB2' HG22 ' A' ' 16' ' ' VAL . 32.7 mt-10 -68.68 -23.37 64.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 110.287 -174.712 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . 0.796 ' HG3' HG21 ' A' ' 16' ' ' VAL . 83.1 mt-10 -89.71 -5.86 56.62 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 110.279 179.016 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 56.16 46.38 21.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.444 1.09 . . . . 0.0 109.319 -176.423 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . 0.479 HG23 ' O ' ' A' ' 50' ' ' GLU . 21.1 p -127.25 39.9 3.81 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 0.0 110.399 -179.184 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . 0.52 ' OE1' ' HB2' ' A' ' 48' ' ' ALA . 63.2 mt-10 -119.8 80.98 1.66 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.527 1.142 . . . . 0.0 110.276 178.872 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 38.7 m-85 -103.9 142.76 33.85 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 111.002 176.331 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -109.98 128.26 55.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 109.309 -177.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . 0.467 HG21 ' HA ' ' A' ' 103' ' ' ALA . 61.5 t -107.95 111.14 34.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.48 1.112 . . . . 0.0 109.309 177.894 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 28.1 mt -107.9 148.14 12.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 0.0 109.272 -179.207 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.555 HD23 ' O ' ' A' ' 58' ' ' LEU . 2.5 tt -105.5 118.82 37.55 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.105 . . . . 0.0 109.341 177.737 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 40.0 mtmt -92.97 -58.4 2.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 -178.025 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -134.73 128.6 33.23 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 0.0 109.307 -178.403 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.28 -25.03 64.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.316 179.084 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.68 -155.79 41.71 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.472 1.108 . . . . 0.0 111.016 -179.523 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.16 39.03 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 0.766 . . . . 0.0 109.331 -178.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.448 ' O ' HG23 ' A' ' 68' ' ' VAL . 9.3 t-20 -154.42 56.4 0.7 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.505 1.128 . . . . 0.0 109.325 -179.766 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.34 -26.88 68.68 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.464 1.103 . . . . 0.0 109.262 -178.789 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.43 -62.05 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.526 1.141 . . . . 0.0 109.246 -177.831 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.36 -40.4 74.46 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -178.659 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.448 HG23 ' O ' ' A' ' 64' ' ' ASN . 38.7 t -57.12 -58.47 5.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 -178.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 36.1 mt -48.5 -37.86 8.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 109.289 -178.283 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 24.7 mttt -64.71 -51.85 60.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.3 -179.563 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.8 -42.27 75.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.113 . . . . 0.0 109.315 -179.709 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.751 HG22 HD21 ' A' ' 94' ' ' LEU . 79.2 t -58.97 -77.67 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 0.0 109.294 -178.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.65 -28.57 6.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 110.333 -177.744 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -72.0 -34.2 62.02 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.553 1.158 . . . . 0.0 110.973 -178.422 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.85 -22.42 27.57 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 0.778 . . . . 0.0 109.315 -177.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.5 p -116.21 -75.32 0.58 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.118 . . . . 0.0 110.378 -178.081 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.16 17.41 3.69 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.442 1.089 . . . . 0.0 110.996 -178.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 26.4 mt -70.73 154.24 42.03 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.487 0.757 . . . . 0.0 109.296 179.753 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.76 145.81 23.57 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.499 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 11.6 tp -41.65 -48.31 4.08 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.47 0.747 . . . . 0.0 109.316 179.743 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 34.5 ttpt -58.91 -64.23 1.01 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 -179.31 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.53 -47.64 3.8 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.155 . . . . 0.0 110.304 -179.211 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.15 -45.67 93.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.431 1.082 . . . . 0.0 109.295 -178.263 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 55.2 tttp -55.99 -55.58 31.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 109.283 -179.117 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -55.66 -48.2 75.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 0.0 109.29 -179.193 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -49.09 -58.06 5.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.325 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 50.8 t -58.53 -40.78 79.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 109.299 -177.454 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 74.3 mt-10 -72.56 -13.89 61.5 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 110.303 -176.359 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 77.5 p -103.24 24.03 11.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.988 -176.407 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -53.29 146.44 22.22 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.4 Cg_endo -74.99 154.3 99.63 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.005 -2.498 . . . . 0.0 110.995 0.084 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -142.49 133.27 25.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 -178.282 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.57 123.67 22.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.304 179.615 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.751 HD21 HG22 ' A' ' 72' ' ' VAL . 7.6 mt -85.7 -47.78 9.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 0.0 109.272 177.286 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 21.2 mtpt -140.96 155.52 46.22 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 109.322 177.275 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -137.78 124.04 20.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 0.0 110.299 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 65.04 52.01 45.56 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.532 1.145 . . . . 0.0 110.996 178.663 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 18.6 m -114.25 159.45 14.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.279 179.716 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.8 144.82 42.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 0.0 109.991 179.003 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.2 tmtt? -55.13 -45.87 75.62 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.254 -178.798 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 12.9 m-20 -52.97 -44.9 67.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.364 -177.873 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -66.8 -43.85 82.8 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.52 1.137 . . . . 0.0 109.293 -178.104 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . 0.467 ' HA ' HG21 ' A' ' 56' ' ' VAL . . . -57.46 -48.23 79.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 0.0 109.32 -178.497 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 15.3 tt0 -70.41 -24.72 62.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.504 1.128 . . . . 0.0 110.293 -176.32 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . 0.405 ' O ' ' HG2' ' A' ' 108' ' ' LYS . . . -65.22 -50.92 64.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.319 -176.773 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.446 ' O ' ' HB3' ' A' ' 109' ' ' ALA . 15.5 tp -69.37 -40.6 77.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.284 178.733 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -51.8 -53.53 39.04 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 109.313 -179.266 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.451 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 13.1 pttp -60.06 -32.97 71.43 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.264 -178.235 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . 0.451 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.69 -43.36 93.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.342 -179.879 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.485 ' HB2' HG21 ' A' ' 117' ' ' VAL . 0.6 OUTLIER -62.14 -44.02 97.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 109.281 179.493 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 -61.77 -43.52 98.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 -178.807 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 22.5 mm-40 -55.58 -35.99 66.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 0.0 110.303 179.392 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.32 -31.27 30.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 109.365 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.98 58.9 0.87 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.501 1.125 . . . . 0.0 110.953 -179.94 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.05 160.52 32.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 0.79 . . . . 0.0 109.348 -179.269 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.4 tp10 -97.0 119.22 35.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.507 1.13 . . . . 0.0 110.284 -179.859 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.485 HG21 ' HB2' ' A' ' 110' ' ' LEU . 41.1 t -113.76 164.32 9.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.282 -178.913 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.462 ' N ' HG12 ' A' ' 117' ' ' VAL . 29.6 tt0 -132.15 129.31 39.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.243 179.115 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.0 t -116.34 120.95 66.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 109.284 178.716 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 0.0 109.306 -179.238 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 72.9 m . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.989 -0.374 . . . . 0.0 109.989 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 4.2 mt -116.57 63.89 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.507 1.13 . . . . 0.0 109.321 179.736 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 48.5 p -85.99 159.82 19.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 110.367 178.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 11.1 mtmt -54.59 -46.94 73.86 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 0.0 109.309 -179.769 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -61.83 -48.81 78.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.277 -177.279 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 16.7 mt-30 -53.39 -28.97 32.26 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 0.0 110.306 -177.572 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.444 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 47.8 mt -75.08 -34.7 32.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.464 1.103 . . . . 0.0 109.269 -179.025 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.7 HD11 ' HB1' ' A' ' 25' ' ' ALA . 56.0 mt -57.93 -52.4 58.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 0.0 109.313 179.428 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.9 mt-10 -68.38 -15.11 63.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.286 -178.769 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.444 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -76.99 -38.85 52.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.312 -178.696 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 45.0 t -70.45 -29.41 38.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 109.354 -179.803 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.82 9.51 24.38 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.221 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -99.93 -28.77 12.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.296 -179.674 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 1.8 mtt -104.23 170.65 7.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 111.014 -179.301 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -76.68 166.27 23.61 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.578 1.174 . . . . 0.0 110.035 -179.739 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 73.1 t -60.57 -45.35 97.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.47 1.106 . . . . 0.0 109.312 -179.609 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 4.9 mmt -58.02 -45.42 86.94 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.456 1.097 . . . . 0.0 110.985 179.819 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -62.55 -27.61 69.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -178.902 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 24.4 t -76.49 -40.74 34.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 0.0 109.323 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 13.5 t -53.21 -41.39 42.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 178.207 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -63.4 -43.07 98.6 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 178.321 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.524 HD23 ' HG2' ' A' ' 4' ' ' LYS . 1.3 tm? -53.35 -66.02 0.46 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.315 178.649 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.17 -41.17 18.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.308 -178.934 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.1 m -63.34 -40.31 96.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.464 1.103 . . . . 0.0 109.999 -177.354 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.479 ' HB3' HD11 ' A' ' 8' ' ' ILE . . . -54.7 -53.62 52.54 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 -176.699 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.486 ' CE ' HG21 ' A' ' 11' ' ' VAL . 23.6 mtt -52.28 -48.51 65.28 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.522 1.139 . . . . 0.0 110.987 -179.116 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 35.2 mt-10 -45.74 -47.37 15.39 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.511 1.132 . . . . 0.0 110.289 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -76.01 -47.77 23.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.523 1.14 . . . . 0.0 110.275 -178.731 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 18.1 tptt -50.94 -66.51 0.37 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.301 -178.622 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.545 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 92.8 m-85 -72.11 -3.5 23.52 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 110.967 -179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 45.01 50.12 9.06 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.121 . . . . 0.0 111.054 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.533 ' O ' HG22 ' B' ' 32' ' ' VAL . 8.3 p -97.11 43.2 0.1 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.466 0.744 . . . . 0.0 109.321 179.32 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . 0.52 ' O ' ' HB2' ' B' ' 34' ' ' ALA . 29.4 m -146.47 63.58 1.21 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.994 -179.26 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . 0.52 ' HB2' ' O ' ' B' ' 33' ' ' SER . . . 175.14 80.32 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 0.0 109.284 179.162 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -137.35 -73.28 0.42 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 0.0 109.285 179.462 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -140.0 -74.16 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 0.0 109.322 -179.317 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . 55.21 -177.24 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.105 . . . . 0.0 109.273 -178.659 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 8.7 p -110.63 162.03 8.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 109.291 -179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 39' ' ' ALA . . . . . . . . . . . . . . . -70.42 -90.63 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 0.0 109.324 -178.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 40' ' ' VAL . . . . . . . . . . . . . 39.9 t 61.53 66.07 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.302 -178.341 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 41' ' ' ALA . . . . . . . . . . . . . . . -104.2 83.56 2.1 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 109.295 179.603 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 42' ' ' ALA . . . . . . . . . . . . . . . -81.38 116.2 21.09 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 -179.648 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 43' ' ' GLY . . . . . . . . . . . . . . . -77.44 157.54 46.27 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 0.0 111.027 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 138.85 23.52 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.494 1.787 . . . . 0.0 110.961 179.42 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 12.8 p -42.17 130.51 0.86 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.149 . . . . 0.0 109.259 -179.697 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -140.16 140.04 35.86 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 110.268 -179.739 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 47' ' ' ALA . . . . . 0.707 ' O ' ' HB3' ' B' ' 48' ' ' ALA . . . -50.6 176.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.496 1.123 . . . . 0.0 109.291 179.05 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 48' ' ' ALA . . . . . 0.707 ' HB3' ' O ' ' B' ' 47' ' ' ALA . . . 85.02 65.35 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 178.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 49' ' ' GLU . . . . . . . . . . . . . 43.6 mt-10 -90.79 157.43 17.4 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.488 1.117 . . . . 0.0 110.266 179.022 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -89.7 167.88 12.55 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.46 1.1 . . . . 0.0 110.272 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 51' ' ' LYS . . . . . . . . . . . . . 47.0 tttp -132.78 70.08 1.47 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.257 179.457 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 52' ' ' THR . . . . . . . . . . . . . 26.6 p -130.01 34.68 4.22 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.1 . . . . 0.0 110.406 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 53' ' ' GLU . . . . . . . . . . . . . 61.4 mt-10 -127.23 81.75 2.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 -179.692 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 54' ' ' PHE . . . . . . . . . . . . . 39.7 m-85 -104.32 142.92 33.7 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.526 1.141 . . . . 0.0 111.012 179.18 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 55' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -112.61 130.86 55.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 -179.69 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 56' ' ' VAL . . . . . 0.458 HG21 ' HA ' ' B' ' 103' ' ' ALA . 58.9 t -108.2 112.53 40.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.437 1.086 . . . . 0.0 109.263 179.373 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 57' ' ' ILE . . . . . . . . . . . . . 30.0 mt -107.42 147.71 12.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 109.324 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 58' ' ' LEU . . . . . 0.519 HD23 ' O ' ' B' ' 58' ' ' LEU . 2.6 tt -106.29 120.04 40.82 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.55 1.156 . . . . 0.0 109.304 178.454 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 59' ' ' LYS . . . . . . . . . . . . . 40.0 mtmt -92.8 -60.15 1.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.117 . . . . 0.0 109.28 -177.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.28 128.62 32.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 0.0 109.294 -178.393 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.28 -24.98 64.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.527 1.142 . . . . 0.0 109.333 178.716 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.53 -156.3 42.68 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 -179.524 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.51 39.66 1.03 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 0.763 . . . . 0.0 109.317 -178.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 64' ' ' ASN . . . . . 0.463 ' O ' HG23 ' B' ' 68' ' ' VAL . 9.3 t-20 -154.16 56.49 0.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.527 1.142 . . . . 0.0 109.316 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.03 -26.75 68.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.511 1.132 . . . . 0.0 109.323 -179.471 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.38 -61.64 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.126 . . . . 0.0 109.272 -178.065 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.15 -40.92 74.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.334 -178.776 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 68' ' ' VAL . . . . . 0.463 HG23 ' O ' ' B' ' 64' ' ' ASN . 42.4 t -56.91 -57.57 9.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.339 -179.13 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 69' ' ' ILE . . . . . . . . . . . . . 34.9 mt -48.63 -38.09 9.19 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 0.0 109.293 -178.143 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 70' ' ' LYS . . . . . . . . . . . . . 24.9 mttt -64.84 -51.63 61.06 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.82 -41.48 74.28 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.533 1.145 . . . . 0.0 109.299 -179.697 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 72' ' ' VAL . . . . . 0.779 HG22 HD21 ' B' ' 94' ' ' LEU . 81.4 t -59.37 -77.37 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.509 1.13 . . . . 0.0 109.297 -178.753 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.31 -28.61 5.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 110.289 -178.028 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.82 -35.04 62.07 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.477 1.11 . . . . 0.0 110.981 -178.078 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.63 -22.24 28.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 0.783 . . . . 0.0 109.287 -177.566 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 76' ' ' THR . . . . . . . . . . . . . 75.5 p -115.84 -74.87 0.59 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 0.0 110.426 -178.039 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.24 17.82 3.57 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.511 1.132 . . . . 0.0 111.016 -178.904 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 78' ' ' LEU . . . . . . . . . . . . . 30.4 mt -70.62 154.23 42.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 0.786 . . . . 0.0 109.32 179.319 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 79' ' ' GLY . . . . . . . . . . . . . . . -54.01 145.45 25.51 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.5 1.125 . . . . 0.0 111.016 179.709 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 80' ' ' LEU . . . . . . . . . . . . . 11.8 tp -41.41 -48.49 3.78 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.458 0.74 . . . . 0.0 109.312 179.587 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 81' ' ' LYS . . . . . . . . . . . . . 34.6 ttpt -58.21 -64.02 1.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.443 1.089 . . . . 0.0 109.312 -179.344 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.15 -48.04 3.34 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 110.298 -179.101 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.41 -45.82 92.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.295 -178.289 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 84' ' ' LYS . . . . . . . . . . . . . 55.5 tttp -56.14 -55.14 36.64 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.326 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 85' ' ' ASP . . . . . . . . . . . . . 68.6 m-20 -55.12 -47.96 74.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.522 1.139 . . . . 0.0 109.311 -178.929 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.0 -59.35 3.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.436 1.085 . . . . 0.0 109.32 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 87' ' ' VAL . . . . . . . . . . . . . 55.0 t -59.21 -39.54 78.94 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.474 1.109 . . . . 0.0 109.294 -177.499 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 88' ' ' GLU . . . . . . . . . . . . . 73.2 mt-10 -69.89 -15.09 63.02 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.542 1.151 . . . . 0.0 110.323 -177.278 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 89' ' ' SER . . . . . . . . . . . . . 69.5 p -104.38 22.31 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.971 -178.566 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 90' ' ' ALA . . . . . 0.546 ' HA ' ' C ' ' B' ' 91' ' ' PRO . . . -53.27 147.05 19.7 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.535 1.147 . . . . 0.0 109.306 179.268 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 91' ' ' PRO . . . . . 0.546 ' C ' ' HA ' ' B' ' 90' ' ' ALA . 18.3 Cg_endo -75.0 156.04 99.94 Favored 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.953 -2.52 . . . . 0.0 111.008 -0.132 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.22 134.89 24.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 109.25 -178.571 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.77 127.43 32.56 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.267 178.536 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 94' ' ' LEU . . . . . 0.779 HD21 HG22 ' B' ' 72' ' ' VAL . 6.6 mt -84.68 -51.71 6.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.132 . . . . 0.0 109.258 179.924 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 95' ' ' LYS . . . . . . . . . . . . . 21.9 mtpt -143.71 157.35 44.46 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 109.302 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -137.55 124.48 21.36 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.955 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.1 52.27 38.13 Favored Glycine 0 CA--C 1.529 0.938 0 O-C-N 124.479 1.112 . . . . 0.0 111.015 178.539 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 98' ' ' VAL . . . . . . . . . . . . . 17.2 m -112.58 160.47 12.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.491 0.759 . . . . 0.0 109.283 179.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.89 144.12 45.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.133 . . . . 0.0 109.976 -179.771 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 100' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -56.09 -46.08 79.19 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.473 1.108 . . . . 0.0 109.33 -179.361 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 101' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -52.99 -45.11 67.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 0.0 109.321 -177.796 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -67.32 -43.69 80.97 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 109.282 -178.185 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 103' ' ' ALA . . . . . 0.458 ' HA ' HG21 ' B' ' 56' ' ' VAL . . . -57.43 -48.9 77.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 109.257 -178.303 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 104' ' ' GLU . . . . . . . . . . . . . 15.4 tt0 -70.52 -25.92 63.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 -176.88 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.89 -50.28 65.06 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.421 1.076 . . . . 0.0 109.29 -178.036 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 106' ' ' LEU . . . . . 0.434 ' O ' ' HB3' ' B' ' 109' ' ' ALA . 15.5 tp -69.26 -41.0 77.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.555 1.159 . . . . 0.0 109.321 178.826 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 107' ' ' LYS . . . . . . . . . . . . . 1.3 ttpt -52.08 -53.72 38.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.523 1.139 . . . . 0.0 109.337 -179.161 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 108' ' ' LYS . . . . . 0.44 ' HG3' ' N ' ' B' ' 109' ' ' ALA . 13.1 pttp -59.52 -33.24 71.13 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.52 1.137 . . . . 0.0 109.295 -178.23 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 109' ' ' ALA . . . . . 0.44 ' N ' ' HG3' ' B' ' 108' ' ' LYS . . . -64.68 -43.5 93.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.468 1.105 . . . . 0.0 109.275 -179.643 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 110' ' ' LEU . . . . . 0.465 ' HB2' HG21 ' B' ' 117' ' ' VAL . 0.6 OUTLIER -62.05 -44.14 97.33 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 0.0 109.287 179.463 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 111' ' ' GLU . . . . . . . . . . . . . 44.7 mt-10 -61.52 -44.11 97.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.477 1.111 . . . . 0.0 110.307 -178.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 112' ' ' GLU . . . . . . . . . . . . . 22.3 mm-40 -55.58 -35.18 65.51 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.48 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 113' ' ' ALA . . . . . . . . . . . . . . . -83.15 -30.72 27.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.443 1.089 . . . . 0.0 109.32 -179.281 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.17 58.78 0.91 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.481 1.113 . . . . 0.0 110.988 -179.932 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.18 160.99 31.17 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 0.795 . . . . 0.0 109.321 -179.326 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 116' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -97.65 119.76 36.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.336 -179.829 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 117' ' ' VAL . . . . . 0.465 HG21 ' HB2' ' B' ' 110' ' ' LEU . 38.6 t -113.92 164.29 10.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 0.0 109.341 -178.865 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 118' ' ' GLU . . . . . 0.458 ' N ' HG12 ' B' ' 117' ' ' VAL . 29.2 tt0 -132.53 129.72 39.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 110.276 178.701 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 119' ' ' VAL . . . . . . . . . . . . . 51.4 t -116.13 121.29 67.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.309 179.693 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.438 1.086 . . . . 0.0 109.331 179.635 . . . . . . . . 1 1 . 1 stop_ save_