data_1rqu_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 1rqu _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 . . . . . . . . . . . . . 71.5 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 12.2 mt -97.79 57.65 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.092 . . . . 0.0 109.299 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 43.8 p -76.24 169.45 18.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 110.355 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -75.69 -41.66 53.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 179.343 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -55.85 -44.13 77.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -178.792 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLN . . . . . 0.417 ' HG3' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -60.4 -30.01 69.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 -177.606 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ILE . . . . . 0.417 ' N ' ' HG3' ' A' ' 6' ' ' GLN . 45.8 mt -72.33 -27.23 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.895 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ILE . . . . . . . . . . . . . 44.9 mm -68.04 -52.84 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -178.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -66.27 -15.55 63.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.765 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.96 -41.48 61.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 -179.243 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' VAL . . . . . . . . . . . . . 8.9 t -70.77 -27.92 32.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.472 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -87.74 9.16 22.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.9 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.75 -27.44 10.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 179.698 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.6 mtt -96.86 171.23 8.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 -178.76 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.33 158.79 27.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 109.993 -179.786 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.3 t -52.05 -43.56 37.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 -179.719 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 12.3 mtt -52.11 -46.43 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 111.007 -179.626 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -62.37 -28.79 70.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -178.071 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.8 t -77.17 -37.24 25.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -178.767 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.6 t -63.71 -49.28 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.31 178.58 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.9 mt-10 -56.83 -49.07 76.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 110.287 179.085 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' LEU . . . . . . . . . . . . . 3.4 tm? -53.89 -67.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 -179.289 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ILE . . . . . . . . . . . . . 18.8 mm -45.3 -47.85 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 -178.865 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.97 -39.0 77.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 109.998 -178.779 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -61.04 -63.83 1.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.082 . . . . 0.0 109.284 -178.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 89.0 mtp -50.38 -40.75 50.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 -179.294 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -49.89 -44.52 50.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.327 -179.459 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 23.7 tt0 -79.19 -46.83 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 -178.699 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -66.12 0.45 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.344 -178.472 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' PHE . . . . . 0.435 ' CZ ' HG13 ' B' ' 11' ' ' VAL . 86.5 m-85 -74.1 -4.52 36.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 110.981 -178.802 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.99 58.4 9.54 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.488 1.118 . . . . 0.0 111.004 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' VAL . . . . . . . . . . . . . 72.3 t -120.16 62.21 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 0.73 . . . . 0.0 109.297 179.015 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 8.4 t -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.954 -179.679 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 36' ' ' ALA . . . -95.39 50.91 1.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 98.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 179.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 34' ' ' ALA . . . -174.2 -52.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.862 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 62.76 146.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.88 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 11.4 p -164.39 136.68 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.833 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -171.15 -53.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 -179.872 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' VAL . . . . . . . . . . . . . 89.6 t 62.58 109.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ALA . . . . . . . . . . . . . . . 176.86 129.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.75 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ALA . . . . . . . . . . . . . . . -179.59 177.06 0.75 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 -179.646 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.92 97.04 0.11 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 0.0 110.981 179.849 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 176.11 10.34 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.496 1.788 . . . . 0.0 111.008 179.892 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' VAL . . . . . . . . . . . . . 9.3 p -172.91 161.36 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 -179.71 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -172.69 155.57 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 -179.775 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -50.08 176.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 179.318 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 62.35 61.57 1.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.749 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -89.55 156.5 18.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.5 169.71 10.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.315 -179.81 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -130.88 69.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.302 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 29.8 p -130.01 37.46 3.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.423 -179.391 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 62.2 mt-10 -124.64 81.08 1.91 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 110.284 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -105.74 145.59 30.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 111.029 178.366 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 15.6 m-20 -110.18 129.38 55.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.652 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 60.1 t -109.62 113.64 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 27.8 mt -107.79 147.88 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.263 178.877 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LEU . . . . . . . . . . . . . 2.6 tt -106.12 120.25 41.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 178.098 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 40.3 mtmt -93.13 -60.09 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 -177.668 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.29 128.55 32.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.325 -178.121 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.46 -24.88 64.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 178.506 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.46 -156.38 42.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.528 1.142 . . . . 0.0 111.012 -179.481 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.54 39.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.31 -179.064 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -153.87 56.49 0.73 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.95 -26.71 68.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.27 -179.435 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.0 t -64.28 -61.66 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.352 -177.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.23 -40.9 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 -178.608 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' VAL . . . . . . . . . . . . . 42.3 t -56.89 -57.51 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.303 -178.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.1 mt -48.57 -38.17 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -177.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -64.89 -51.5 61.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.686 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.83 -41.37 74.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 -179.586 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' VAL . . . . . . . . . . . . . 81.0 t -59.29 -77.77 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -178.8 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.26 -28.64 4.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -177.913 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.78 -34.86 62.27 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -177.857 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.62 -22.17 28.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 0.0 109.33 -177.454 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.7 p -115.74 -74.96 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.448 -177.893 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.37 17.81 3.52 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -178.843 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 30.7 mt -70.62 154.25 42.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 109.334 179.291 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.95 145.46 25.25 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.508 1.13 . . . . 0.0 111.022 179.741 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 11.8 tp -41.38 -48.46 3.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 0.755 . . . . 0.0 109.316 179.617 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 34.5 ttpt -58.19 -64.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.253 -179.243 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -40.99 -48.14 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 -179.023 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.21 -45.94 92.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -178.192 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 55.6 tttp -56.16 -55.14 36.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.348 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -55.2 -47.57 75.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -178.793 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.19 -59.62 3.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -178.892 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 55.8 t -59.21 -39.53 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.171 . . . . 0.0 109.309 -177.216 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 73.1 mt-10 -69.96 -15.03 62.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.286 -177.021 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.7 p -104.32 22.31 15.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.99 -178.38 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ALA . . . . . 0.516 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -53.24 147.02 19.45 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' PRO . . . . . 0.516 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.0 155.85 99.95 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.008 -0.194 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.28 134.95 24.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.582 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.92 127.39 32.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 178.44 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 7.2 mt -84.65 -51.91 6.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.0 mtpt -144.03 157.26 44.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.822 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -137.53 124.27 21.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 65.97 52.65 35.69 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.508 1.13 . . . . 0.0 110.988 178.451 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.1 m -112.58 160.57 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.553 0.796 . . . . 0.0 109.27 178.887 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.48 144.37 42.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 110.036 -179.566 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -55.75 -46.0 77.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -178.918 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -53.61 -44.83 69.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -177.269 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -67.1 -43.72 81.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.299 -177.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -57.73 -48.83 78.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 -178.124 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -70.87 -25.98 63.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.315 -176.67 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.93 -50.41 64.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.169 . . . . 0.0 109.274 -177.834 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' LEU . . . . . 0.421 ' O ' HD23 ' A' ' 110' ' ' LEU . 15.4 tp -68.83 -40.95 79.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 178.73 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -52.2 -53.95 37.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.249 -178.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' LYS . . . . . 0.454 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 13.0 pttp -59.56 -33.19 71.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 -177.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' ALA . . . . . 0.454 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.69 -43.41 93.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -179.518 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . 0.421 HD23 ' O ' ' A' ' 106' ' ' LEU . 0.6 OUTLIER -62.22 -43.98 97.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 179.508 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -61.57 -44.17 97.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 -178.849 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 23.8 mm-40 -55.62 -35.29 65.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.493 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.97 -30.85 27.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 109.323 -179.236 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.12 58.73 0.91 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.473 1.108 . . . . 0.0 111.013 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.95 160.9 31.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 0.741 . . . . 0.0 109.28 -179.078 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 -97.17 119.61 35.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.317 -179.823 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 117' ' ' VAL . . . . . . . . . . . . . 40.9 t -113.84 163.68 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.313 -178.759 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 118' ' ' GLU . . . . . . . . . . . . . 29.8 tt0 -132.91 129.62 38.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 178.765 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -116.25 121.29 67.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.338 . . . . . . . . 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 124.429 1.08 . . . . 0.0 109.279 179.872 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 72.8 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 4.1 mt -117.67 65.05 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.334 179.724 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 51.1 p -84.87 158.16 20.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.42 -179.887 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 10.7 mtmt -55.73 -46.55 77.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 -179.247 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.61 -48.49 81.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -177.007 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 18.3 mt-30 -53.04 -29.3 28.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -177.53 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' ILE . . . . . . . . . . . . . 46.0 mt -75.55 -35.71 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -178.551 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' ILE . . . . . . . . . . . . . 54.7 mt -58.73 -50.98 77.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.327 179.526 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.5 mt-10 -67.33 -15.53 63.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -178.638 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' ALA . . . . . . . . . . . . . . . -77.02 -38.35 53.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 -178.733 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' VAL . . . . . 0.435 HG13 ' CZ ' ' A' ' 30' ' ' PHE . 42.5 t -70.1 -29.73 41.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.314 -179.288 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.77 9.91 22.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 -179.541 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.33 -28.84 12.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.319 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -104.14 171.81 7.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.0 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -75.47 166.02 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.992 -179.743 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 73.5 t -60.6 -45.97 96.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.31 -179.164 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 5.3 mmt -58.43 -46.17 87.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.776 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 6.5 t0 -64.06 -28.26 69.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -178.522 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' VAL . . . . . . . . . . . . . 24.1 t -76.66 -40.61 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.486 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -53.41 -41.55 45.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 178.694 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -63.23 -44.11 96.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 178.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' LEU . . . . . 0.402 ' CD1' ' HE1' ' B' ' 26' ' ' MET . 1.3 tm? -53.67 -66.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.327 178.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' ILE . . . . . . . . . . . . . 1.8 mp -50.92 -40.64 20.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 -178.73 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -62.29 -41.03 98.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.965 -176.182 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' ALA . . . . . . . . . . . . . . . -55.38 -55.54 30.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -177.604 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' MET . . . . . 0.402 ' HE1' ' CD1' ' B' ' 22' ' ' LEU . 22.9 mtt -54.81 -48.54 72.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.973 179.374 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 34.8 mt-10 -46.32 -48.87 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.302 -178.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -75.78 -48.57 21.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.147 . . . . 0.0 110.307 -177.757 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 18.4 tptt -51.72 -67.35 0.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -178.124 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' PHE . . . . . . . . . . . . . 92.9 m-85 -74.32 -3.77 32.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 111.009 -178.406 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.55 51.52 7.86 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 179.291 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' VAL . . . . . . . . . . . . . 9.2 p -94.59 42.44 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 0.771 . . . . 0.0 109.328 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' SER . . . . . . . . . . . . . 28.6 m -147.57 63.15 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.011 179.876 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' ALA . . . . . . . . . . . . . . . 175.03 82.66 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.586 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -138.3 67.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 -179.864 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 53.16 179.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -179.772 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . -137.66 83.37 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.286 179.897 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 76.8 t -42.14 -61.14 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 39' ' ' ALA . . . . . . . . . . . . . . . -177.54 170.17 2.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 40' ' ' VAL . . . . . . . . . . . . . 61.2 t -150.74 -62.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.305 -179.75 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 41' ' ' ALA . . . . . . . . . . . . . . . -100.41 -60.45 1.52 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 179.852 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 42' ' ' ALA . . . . . . . . . . . . . . . 64.28 86.39 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.67 66.48 0.07 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 0.0 111.031 179.843 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 160.54 40.14 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.541 1.811 . . . . 0.0 111.034 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 78.0 t -111.47 106.07 20.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.795 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -147.42 172.33 14.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 -179.805 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 47' ' ' ALA . . . . . . . . . . . . . . . -47.27 169.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.462 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 48' ' ' ALA . . . . . . . . . . . . . . . 75.66 58.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.826 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 49' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -89.88 156.67 18.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.254 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.36 169.12 11.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 51' ' ' LYS . . . . . . . . . . . . . 47.9 tttp -131.65 71.12 1.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 179.903 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 52' ' ' THR . . . . . . . . . . . . . 29.7 p -129.01 35.05 4.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.485 1.115 . . . . 0.0 110.436 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 53' ' ' GLU . . . . . . . . . . . . . 61.7 mt-10 -126.17 80.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.608 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 54' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 -105.21 144.73 31.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.997 179.621 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 55' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -110.86 130.76 55.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 179.892 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 56' ' ' VAL . . . . . . . . . . . . . 58.7 t -108.18 112.78 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.318 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 57' ' ' ILE . . . . . . . . . . . . . 30.9 mt -107.32 147.59 12.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.786 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 58' ' ' LEU . . . . . . . . . . . . . 2.9 tt -106.27 119.41 39.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.305 178.59 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 59' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -93.05 -60.07 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 -177.73 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.35 128.52 31.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -178.43 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.39 -25.01 64.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.41 -156.35 42.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.137 . . . . 0.0 110.982 -179.54 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.65 39.71 1.04 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 0.763 . . . . 0.0 109.333 -178.868 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 64' ' ' ASN . . . . . . . . . . . . . 9.3 t-20 -154.3 56.56 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.06 -26.67 68.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.478 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.33 -61.67 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -177.877 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.13 -40.94 74.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -178.675 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 68' ' ' VAL . . . . . . . . . . . . . 42.3 t -56.81 -57.52 9.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.329 -179.015 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 69' ' ' ILE . . . . . . . . . . . . . 35.2 mt -48.66 -38.14 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -177.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 70' ' ' LYS . . . . . . . . . . . . . 24.8 mttt -64.78 -51.63 61.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 71' ' ' ALA . . . . . . . . . . . . . . . -55.79 -41.4 74.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -179.659 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 72' ' ' VAL . . . . . . . . . . . . . 81.2 t -59.31 -77.34 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -178.687 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.37 -28.56 5.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 110.334 -177.93 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.77 -35.02 62.23 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.544 1.152 . . . . 0.0 110.966 -177.873 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.68 -22.14 28.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -177.354 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 76' ' ' THR . . . . . . . . . . . . . 75.9 p -115.91 -75.03 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.439 -177.927 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.27 17.83 3.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.473 1.108 . . . . 0.0 111.005 -178.821 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 78' ' ' LEU . . . . . . . . . . . . . 26.6 mt -70.61 154.21 42.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 0.764 . . . . 0.0 109.35 179.343 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.93 145.43 25.23 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.452 1.095 . . . . 0.0 111.012 179.727 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 80' ' ' LEU . . . . . . . . . . . . . 11.6 tp -41.4 -48.48 3.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 0.769 . . . . 0.0 109.339 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 81' ' ' LYS . . . . . . . . . . . . . 34.6 ttpt -58.32 -63.91 1.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.252 -179.245 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.16 -48.01 3.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.324 -179.044 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.36 -45.92 92.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.159 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 84' ' ' LYS . . . . . . . . . . . . . 55.7 tttp -56.09 -55.06 37.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -179.313 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 85' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -55.15 -48.0 74.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 -178.856 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.02 -59.53 3.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 109.28 -178.826 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 87' ' ' VAL . . . . . . . . . . . . . 54.8 t -59.16 -39.56 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -177.231 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 88' ' ' GLU . . . . . . . . . . . . . 74.0 mt-10 -70.05 -14.91 62.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 -177.047 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 89' ' ' SER . . . . . . . . . . . . . 68.3 p -104.3 22.44 14.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.959 -178.423 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 90' ' ' ALA . . . . . 0.517 ' HA ' ' C ' ' B' ' 91' ' ' PRO . . . -53.25 147.03 19.51 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 179.217 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 91' ' ' PRO . . . . . 0.517 ' C ' ' HA ' ' B' ' 90' ' ' ALA . 18.3 Cg_endo -74.97 155.77 99.95 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.018 -0.227 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.33 134.36 24.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.34 -178.663 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.72 127.33 32.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 178.442 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 94' ' ' LEU . . . . . . . . . . . . . 6.6 mt -84.75 -51.71 6.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 95' ' ' LYS . . . . . . . . . . . . . 21.6 mtpt -143.65 157.29 44.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.888 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -138.03 124.48 20.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.316 -179.847 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.24 52.12 38.71 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 178.219 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 98' ' ' VAL . . . . . . . . . . . . . 18.5 m -112.59 160.44 12.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 178.85 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 99' ' ' SER . . . . . . . . . . . . . 81.2 p -58.59 144.39 43.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.993 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 100' ' ' LYS . . . . . . . . . . . . . 15.2 tmtt? -55.8 -46.21 78.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.122 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 101' ' ' ASP . . . . . . . . . . . . . 12.9 m-20 -53.06 -45.1 67.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -177.558 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 102' ' ' ASP . . . . . . . . . . . . . 87.6 m-20 -67.42 -43.77 80.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 -177.829 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 103' ' ' ALA . . . . . . . . . . . . . . . -57.54 -48.77 78.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.346 -178.077 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 104' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -70.53 -25.82 63.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.342 -176.501 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.89 -50.22 65.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -177.681 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 106' ' ' LEU . . . . . 0.421 ' O ' HD23 ' B' ' 110' ' ' LEU . 15.5 tp -69.2 -40.86 77.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 178.763 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -52.05 -53.9 36.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.096 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 108' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' B' ' 109' ' ' ALA . 13.2 pttp -59.54 -33.25 71.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.318 -178.14 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 109' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' B' ' 108' ' ' LYS . . . -64.66 -43.45 93.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.514 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 110' ' ' LEU . . . . . 0.421 HD23 ' O ' ' B' ' 106' ' ' LEU . 0.6 OUTLIER -62.12 -43.79 98.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 179.505 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 111' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -61.46 -44.2 97.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.281 -179.007 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 112' ' ' GLU . . . . . . . . . . . . . 22.0 mm-40 -55.53 -35.3 65.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.466 1.104 . . . . 0.0 110.274 179.484 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.76 -31.47 28.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.305 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.16 59.13 0.9 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 -179.805 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.12 160.9 31.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 109.312 -179.296 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 116' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -96.85 119.24 34.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.258 -179.847 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 117' ' ' VAL . . . . . . . . . . . . . 39.6 t -113.96 164.23 10.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 -178.896 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 118' ' ' GLU . . . . . . . . . . . . . 29.4 tt0 -132.64 129.46 38.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.339 178.603 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 119' ' ' VAL . . . . . . . . . . . . . 51.7 t -116.35 121.24 67.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.456 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.273 179.669 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 71.5 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 12.2 mt -97.79 57.65 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.092 . . . . 0.0 109.299 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 43.8 p -76.24 169.45 18.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 110.355 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.607 ' HG2' HD23 ' B' ' 22' ' ' LEU . 0.4 OUTLIER -75.69 -41.66 53.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 179.343 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -55.85 -44.13 77.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -178.792 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLN . . . . . 0.417 ' HG3' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -60.4 -30.01 69.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 -177.606 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ILE . . . . . 0.417 ' N ' ' HG3' ' A' ' 6' ' ' GLN . 45.8 mt -72.33 -27.23 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.895 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ILE . . . . . 0.457 ' CD1' ' HB3' ' B' ' 25' ' ' ALA . 44.9 mm -68.04 -52.84 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -178.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -66.27 -15.55 63.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.765 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.96 -41.48 61.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 -179.243 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' VAL . . . . . 0.547 HG21 ' CE ' ' B' ' 26' ' ' MET . 8.9 t -70.77 -27.92 32.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.472 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.436 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -87.74 9.16 22.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.9 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.75 -27.44 10.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 179.698 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.6 mtt -96.86 171.23 8.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 -178.76 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.33 158.79 27.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 109.993 -179.786 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.3 t -52.05 -43.56 37.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 -179.719 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 12.3 mtt -52.11 -46.43 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 111.007 -179.626 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -62.37 -28.79 70.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -178.071 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.8 t -77.17 -37.24 25.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -178.767 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.6 t -63.71 -49.28 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.31 178.58 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.9 mt-10 -56.83 -49.07 76.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 110.287 179.085 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' LEU . . . . . 0.485 HD13 ' C ' ' A' ' 22' ' ' LEU . 3.4 tm? -53.89 -67.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 -179.289 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ILE . . . . . 0.488 HD13 ' HA ' ' A' ' 23' ' ' ILE . 18.8 mm -45.3 -47.85 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 -178.865 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.97 -39.0 77.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 109.998 -178.779 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.743 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.04 -63.83 1.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.082 . . . . 0.0 109.284 -178.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 89.0 mtp -50.38 -40.75 50.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 -179.294 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -49.89 -44.52 50.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.327 -179.459 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 23.7 tt0 -79.19 -46.83 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 -178.699 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -66.12 0.45 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.344 -178.472 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 86.5 m-85 -74.1 -4.52 36.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 110.981 -178.802 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.99 58.4 9.54 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.488 1.118 . . . . 0.0 111.004 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' VAL . . . . . 0.592 HG12 ' O ' ' A' ' 32' ' ' VAL . 72.3 t -120.16 62.21 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 0.73 . . . . 0.0 109.297 179.015 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 8.4 t -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.954 -179.679 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 36' ' ' ALA . . . -95.39 50.91 1.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 98.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 179.891 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 34' ' ' ALA . . . -174.2 -52.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.862 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 62.76 146.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.88 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 11.4 p -164.39 136.68 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.833 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -171.15 -53.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 -179.872 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' VAL . . . . . 0.476 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 89.6 t 62.58 109.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ALA . . . . . 0.476 ' HB2' ' O ' ' A' ' 40' ' ' VAL . . . 176.86 129.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.75 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -179.59 177.06 0.75 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 -179.646 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.92 97.04 0.11 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 0.0 110.981 179.849 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 176.11 10.34 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.496 1.788 . . . . 0.0 111.008 179.892 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' VAL . . . . . . . . . . . . . 9.3 p -172.91 161.36 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 -179.71 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -172.69 155.57 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 -179.775 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -50.08 176.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 179.318 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 62.35 61.57 1.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.749 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -89.55 156.5 18.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.5 169.71 10.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.315 -179.81 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -130.88 69.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.302 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 29.8 p -130.01 37.46 3.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.423 -179.391 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 62.2 mt-10 -124.64 81.08 1.91 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 110.284 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -105.74 145.59 30.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 111.029 178.366 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 15.6 m-20 -110.18 129.38 55.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.652 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 60.1 t -109.62 113.64 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 27.8 mt -107.79 147.88 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.263 178.877 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LEU . . . . . 0.516 ' O ' HD23 ' A' ' 58' ' ' LEU . 2.6 tt -106.12 120.25 41.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 178.098 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 40.3 mtmt -93.13 -60.09 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 -177.668 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.29 128.55 32.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.325 -178.121 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.46 -24.88 64.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 178.506 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.46 -156.38 42.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.528 1.142 . . . . 0.0 111.012 -179.481 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.54 39.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.31 -179.064 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ASN . . . . . 0.439 ' O ' HG23 ' A' ' 68' ' ' VAL . 9.3 t-20 -153.87 56.49 0.73 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.95 -26.71 68.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.27 -179.435 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.0 t -64.28 -61.66 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.352 -177.891 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.23 -40.9 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 -178.608 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 68' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 64' ' ' ASN . 42.3 t -56.89 -57.51 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.303 -178.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.1 mt -48.57 -38.17 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -177.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -64.89 -51.5 61.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.686 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ALA . . . . . 0.403 ' HB1' HD11 ' A' ' 106' ' ' LEU . . . -55.83 -41.37 74.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 -179.586 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' VAL . . . . . 0.729 HG22 HD21 ' A' ' 94' ' ' LEU . 81.0 t -59.29 -77.77 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -178.8 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.26 -28.64 4.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -177.913 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.78 -34.86 62.27 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -177.857 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.62 -22.17 28.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 0.0 109.33 -177.454 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.7 p -115.74 -74.96 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.448 -177.893 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.37 17.81 3.52 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -178.843 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 30.7 mt -70.62 154.25 42.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 109.334 179.291 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.95 145.46 25.25 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.508 1.13 . . . . 0.0 111.022 179.741 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 11.8 tp -41.38 -48.46 3.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 0.755 . . . . 0.0 109.316 179.617 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 34.5 ttpt -58.19 -64.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.253 -179.243 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -40.99 -48.14 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 -179.023 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.21 -45.94 92.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -178.192 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 55.6 tttp -56.16 -55.14 36.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.348 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -55.2 -47.57 75.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -178.793 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.19 -59.62 3.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -178.892 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 55.8 t -59.21 -39.53 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.171 . . . . 0.0 109.309 -177.216 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 73.1 mt-10 -69.96 -15.03 62.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.286 -177.021 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.7 p -104.32 22.31 15.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.99 -178.38 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ALA . . . . . 0.54 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -53.24 147.02 19.45 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' PRO . . . . . 0.54 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.0 155.85 99.95 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.008 -0.194 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.28 134.95 24.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.582 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.92 127.39 32.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 178.44 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.729 HD21 HG22 ' A' ' 72' ' ' VAL . 7.2 mt -84.65 -51.91 6.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.0 mtpt -144.03 157.26 44.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.822 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -137.53 124.27 21.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 65.97 52.65 35.69 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.508 1.13 . . . . 0.0 110.988 178.451 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.1 m -112.58 160.57 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.553 0.796 . . . . 0.0 109.27 178.887 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.48 144.37 42.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 110.036 -179.566 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -55.75 -46.0 77.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -178.918 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -53.61 -44.83 69.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -177.269 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -67.1 -43.72 81.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.299 -177.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -57.73 -48.83 78.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 -178.124 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -70.87 -25.98 63.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.315 -176.67 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.93 -50.41 64.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.169 . . . . 0.0 109.274 -177.834 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 106' ' ' LEU . . . . . 0.429 ' O ' ' HB3' ' A' ' 109' ' ' ALA . 15.4 tp -68.83 -40.95 79.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 178.73 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -52.2 -53.95 37.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.249 -178.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 108' ' ' LYS . . . . . 0.454 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 13.0 pttp -59.56 -33.19 71.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 -177.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' ALA . . . . . 0.454 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.69 -43.41 93.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -179.518 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 0.459 ' HB2' HG21 ' A' ' 117' ' ' VAL . 0.6 OUTLIER -62.22 -43.98 97.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 179.508 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -61.57 -44.17 97.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 -178.849 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 23.8 mm-40 -55.62 -35.29 65.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.493 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.97 -30.85 27.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 109.323 -179.236 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.12 58.73 0.91 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.473 1.108 . . . . 0.0 111.013 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.95 160.9 31.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 0.741 . . . . 0.0 109.28 -179.078 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 -97.17 119.61 35.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.317 -179.823 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 117' ' ' VAL . . . . . 0.459 HG21 ' HB2' ' A' ' 110' ' ' LEU . 40.9 t -113.84 163.68 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.313 -178.759 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 118' ' ' GLU . . . . . 0.452 ' N ' HG12 ' A' ' 117' ' ' VAL . 29.8 tt0 -132.91 129.62 38.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 178.765 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -116.25 121.29 67.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.338 . . . . . . . . 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 124.429 1.08 . . . . 0.0 109.279 179.872 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 72.8 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 4.1 mt -117.67 65.05 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.334 179.724 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 51.1 p -84.87 158.16 20.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.42 -179.887 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 10.7 mtmt -55.73 -46.55 77.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 -179.247 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.61 -48.49 81.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -177.007 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 18.3 mt-30 -53.04 -29.3 28.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -177.53 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' ILE . . . . . 0.461 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 46.0 mt -75.55 -35.71 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -178.551 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 8' ' ' ILE . . . . . 0.743 HD11 ' HB1' ' A' ' 25' ' ' ALA . 54.7 mt -58.73 -50.98 77.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.327 179.526 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.5 mt-10 -67.33 -15.53 63.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -178.638 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.02 -38.35 53.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 -178.733 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -70.1 -29.73 41.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.314 -179.288 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.77 9.91 22.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 -179.541 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.33 -28.84 12.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.319 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -104.14 171.81 7.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.0 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' SER . . . . . 0.427 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -75.47 166.02 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.992 -179.743 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 73.5 t -60.6 -45.97 96.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.31 -179.164 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 5.3 mmt -58.43 -46.17 87.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.776 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 6.5 t0 -64.06 -28.26 69.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -178.522 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' VAL . . . . . 0.427 HG23 ' O ' ' B' ' 15' ' ' SER . 24.1 t -76.66 -40.61 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.486 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -53.41 -41.55 45.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 178.694 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -63.23 -44.11 96.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 178.931 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' LEU . . . . . 0.607 HD23 ' HG2' ' A' ' 4' ' ' LYS . 1.3 tm? -53.67 -66.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.327 178.903 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' ILE . . . . . 0.403 ' N ' HD12 ' B' ' 23' ' ' ILE . 1.8 mp -50.92 -40.64 20.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 -178.73 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -62.29 -41.03 98.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.965 -176.182 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' ALA . . . . . 0.457 ' HB3' ' CD1' ' A' ' 8' ' ' ILE . . . -55.38 -55.54 30.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -177.604 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' MET . . . . . 0.547 ' CE ' HG21 ' A' ' 11' ' ' VAL . 22.9 mtt -54.81 -48.54 72.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.973 179.374 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 34.8 mt-10 -46.32 -48.87 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.302 -178.915 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -75.78 -48.57 21.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.147 . . . . 0.0 110.307 -177.757 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 18.4 tptt -51.72 -67.35 0.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -178.124 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 30' ' ' PHE . . . . . 0.436 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 92.9 m-85 -74.32 -3.77 32.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 111.009 -178.406 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.55 51.52 7.86 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 179.291 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 32' ' ' VAL . . . . . 0.525 HG22 ' O ' ' B' ' 32' ' ' VAL . 9.2 p -94.59 42.44 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 0.771 . . . . 0.0 109.328 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 33' ' ' SER . . . . . 0.509 ' O ' ' HB2' ' B' ' 34' ' ' ALA . 28.6 m -147.57 63.15 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.011 179.876 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 34' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' B' ' 33' ' ' SER . . . 175.03 82.66 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.586 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -138.3 67.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 -179.864 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 53.16 179.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -179.772 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . -137.66 83.37 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.286 179.897 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 76.8 t -42.14 -61.14 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 39' ' ' ALA . . . . . . . . . . . . . . . -177.54 170.17 2.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 40' ' ' VAL . . . . . . . . . . . . . 61.2 t -150.74 -62.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.305 -179.75 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 41' ' ' ALA . . . . . . . . . . . . . . . -100.41 -60.45 1.52 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 179.852 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 42' ' ' ALA . . . . . . . . . . . . . . . 64.28 86.39 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.67 66.48 0.07 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 0.0 111.031 179.843 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 160.54 40.14 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.541 1.811 . . . . 0.0 111.034 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 78.0 t -111.47 106.07 20.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.795 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -147.42 172.33 14.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 -179.805 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 47' ' ' ALA . . . . . 0.574 ' O ' ' HB3' ' B' ' 48' ' ' ALA . . . -47.27 169.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.462 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 48' ' ' ALA . . . . . 0.574 ' HB3' ' O ' ' B' ' 47' ' ' ALA . . . 75.66 58.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.826 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 49' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -89.88 156.67 18.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.254 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.36 169.12 11.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 51' ' ' LYS . . . . . . . . . . . . . 47.9 tttp -131.65 71.12 1.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 179.903 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 52' ' ' THR . . . . . . . . . . . . . 29.7 p -129.01 35.05 4.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.485 1.115 . . . . 0.0 110.436 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 53' ' ' GLU . . . . . . . . . . . . . 61.7 mt-10 -126.17 80.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.608 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 54' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 -105.21 144.73 31.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.997 179.621 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 55' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -110.86 130.76 55.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 179.892 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 56' ' ' VAL . . . . . 0.415 HG21 ' HA ' ' B' ' 103' ' ' ALA . 58.7 t -108.18 112.78 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 57' ' ' ILE . . . . . . . . . . . . . 30.9 mt -107.32 147.59 12.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.786 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 58' ' ' LEU . . . . . 0.519 ' O ' HD23 ' B' ' 58' ' ' LEU . 2.9 tt -106.27 119.41 39.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.305 178.59 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 59' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -93.05 -60.07 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 -177.73 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.35 128.52 31.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -178.43 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.39 -25.01 64.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.41 -156.35 42.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.137 . . . . 0.0 110.982 -179.54 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.65 39.71 1.04 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 0.763 . . . . 0.0 109.333 -178.868 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 64' ' ' ASN . . . . . 0.453 ' O ' HG23 ' B' ' 68' ' ' VAL . 9.3 t-20 -154.3 56.56 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.892 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.06 -26.67 68.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.478 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.33 -61.67 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -177.877 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.13 -40.94 74.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -178.675 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 68' ' ' VAL . . . . . 0.453 HG23 ' O ' ' B' ' 64' ' ' ASN . 42.3 t -56.81 -57.52 9.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.329 -179.015 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 69' ' ' ILE . . . . . . . . . . . . . 35.2 mt -48.66 -38.14 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -177.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 70' ' ' LYS . . . . . . . . . . . . . 24.8 mttt -64.78 -51.63 61.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 71' ' ' ALA . . . . . 0.407 ' HB1' HD11 ' B' ' 106' ' ' LEU . . . -55.79 -41.4 74.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -179.659 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 72' ' ' VAL . . . . . 0.747 HG22 HD21 ' B' ' 94' ' ' LEU . 81.2 t -59.31 -77.34 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -178.687 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.37 -28.56 5.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 110.334 -177.93 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.77 -35.02 62.23 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.544 1.152 . . . . 0.0 110.966 -177.873 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.68 -22.14 28.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -177.354 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 76' ' ' THR . . . . . . . . . . . . . 75.9 p -115.91 -75.03 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.439 -177.927 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.27 17.83 3.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.473 1.108 . . . . 0.0 111.005 -178.821 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 78' ' ' LEU . . . . . . . . . . . . . 26.6 mt -70.61 154.21 42.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 0.764 . . . . 0.0 109.35 179.343 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.93 145.43 25.23 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.452 1.095 . . . . 0.0 111.012 179.727 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 80' ' ' LEU . . . . . . . . . . . . . 11.6 tp -41.4 -48.48 3.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 0.769 . . . . 0.0 109.339 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 81' ' ' LYS . . . . . . . . . . . . . 34.6 ttpt -58.32 -63.91 1.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.252 -179.245 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.16 -48.01 3.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.324 -179.044 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.36 -45.92 92.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.159 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 84' ' ' LYS . . . . . . . . . . . . . 55.7 tttp -56.09 -55.06 37.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -179.313 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 85' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -55.15 -48.0 74.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 -178.856 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.02 -59.53 3.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 109.28 -178.826 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 87' ' ' VAL . . . . . . . . . . . . . 54.8 t -59.16 -39.56 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -177.231 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 88' ' ' GLU . . . . . . . . . . . . . 74.0 mt-10 -70.05 -14.91 62.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 -177.047 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 89' ' ' SER . . . . . . . . . . . . . 68.3 p -104.3 22.44 14.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.959 -178.423 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 90' ' ' ALA . . . . . 0.528 ' HA ' ' C ' ' B' ' 91' ' ' PRO . . . -53.25 147.03 19.51 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 179.217 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 91' ' ' PRO . . . . . 0.528 ' C ' ' HA ' ' B' ' 90' ' ' ALA . 18.3 Cg_endo -74.97 155.77 99.95 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.018 -0.227 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.33 134.36 24.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.34 -178.663 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.72 127.33 32.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 178.442 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 94' ' ' LEU . . . . . 0.747 HD21 HG22 ' B' ' 72' ' ' VAL . 6.6 mt -84.75 -51.71 6.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 95' ' ' LYS . . . . . . . . . . . . . 21.6 mtpt -143.65 157.29 44.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.888 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -138.03 124.48 20.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.316 -179.847 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.24 52.12 38.71 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 178.219 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 98' ' ' VAL . . . . . . . . . . . . . 18.5 m -112.59 160.44 12.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 178.85 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 99' ' ' SER . . . . . . . . . . . . . 81.2 p -58.59 144.39 43.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.993 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 100' ' ' LYS . . . . . . . . . . . . . 15.2 tmtt? -55.8 -46.21 78.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.122 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 101' ' ' ASP . . . . . . . . . . . . . 12.9 m-20 -53.06 -45.1 67.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -177.558 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 102' ' ' ASP . . . . . . . . . . . . . 87.6 m-20 -67.42 -43.77 80.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 -177.829 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 103' ' ' ALA . . . . . 0.415 ' HA ' HG21 ' B' ' 56' ' ' VAL . . . -57.54 -48.77 78.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.346 -178.077 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 104' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -70.53 -25.82 63.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.342 -176.501 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.89 -50.22 65.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -177.681 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 106' ' ' LEU . . . . . 0.428 ' O ' ' HB3' ' B' ' 109' ' ' ALA . 15.5 tp -69.2 -40.86 77.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 178.763 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -52.05 -53.9 36.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.096 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 108' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' B' ' 109' ' ' ALA . 13.2 pttp -59.54 -33.25 71.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.318 -178.14 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 109' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' B' ' 108' ' ' LYS . . . -64.66 -43.45 93.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.514 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 110' ' ' LEU . . . . . 0.47 ' HB2' HG21 ' B' ' 117' ' ' VAL . 0.6 OUTLIER -62.12 -43.79 98.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 179.505 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 111' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -61.46 -44.2 97.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.281 -179.007 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 112' ' ' GLU . . . . . . . . . . . . . 22.0 mm-40 -55.53 -35.3 65.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.466 1.104 . . . . 0.0 110.274 179.484 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.76 -31.47 28.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.305 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.16 59.13 0.9 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 -179.805 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.12 160.9 31.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 109.312 -179.296 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 116' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -96.85 119.24 34.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.258 -179.847 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 117' ' ' VAL . . . . . 0.47 HG21 ' HB2' ' B' ' 110' ' ' LEU . 39.6 t -113.96 164.23 10.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 -178.896 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 118' ' ' GLU . . . . . 0.455 ' N ' HG12 ' B' ' 117' ' ' VAL . 29.4 tt0 -132.64 129.46 38.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.339 178.603 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 119' ' ' VAL . . . . . . . . . . . . . 51.7 t -116.35 121.24 67.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.456 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.273 179.669 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 71.5 m . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.973 -0.38 . . . . 0.0 109.973 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 12.2 mt -97.79 57.65 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.448 1.092 . . . . 0.0 109.299 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 43.8 p -76.24 169.45 18.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 110.355 179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.607 ' HG2' HD23 ' B' ' 22' ' ' LEU . 0.4 OUTLIER -75.69 -41.66 53.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 179.343 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . . . . . . . . . 2.9 m-20 -55.85 -44.13 77.74 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.503 1.127 . . . . 0.0 109.309 -178.792 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLN . . . . . 0.417 ' HG3' ' N ' ' A' ' 7' ' ' ILE . 0.4 OUTLIER -60.4 -30.01 69.32 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 0.0 110.318 -177.606 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ILE . . . . . 0.417 ' N ' ' HG3' ' A' ' 6' ' ' GLN . 45.8 mt -72.33 -27.23 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.895 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ILE . . . . . 0.457 ' CD1' ' HB3' ' B' ' 25' ' ' ALA . 44.9 mm -68.04 -52.84 34.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 0.0 109.313 -178.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . . . . . . . . . 11.5 pt-20 -66.27 -15.55 63.3 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 110.31 -179.765 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -73.96 -41.48 61.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 -179.243 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' VAL . . . . . 0.547 HG21 ' CE ' ' B' ' 26' ' ' MET . 8.9 t -70.77 -27.92 32.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.481 1.113 . . . . 0.0 109.27 179.472 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.436 ' HB2' ' CZ ' ' B' ' 30' ' ' PHE . . . -87.74 9.16 22.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.301 -179.9 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -107.75 -27.44 10.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 179.698 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' MET . . . . . . . . . . . . . 3.6 mtt -96.86 171.23 8.64 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.541 1.15 . . . . 0.0 111.004 -178.76 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -79.33 158.79 27.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.117 . . . . 0.0 109.993 -179.786 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' VAL . . . . . . . . . . . . . 73.3 t -52.05 -43.56 37.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.297 -179.719 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' MET . . . . . . . . . . . . . 12.3 mtt -52.11 -46.43 65.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 111.007 -179.626 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ASP . . . . . . . . . . . . . 12.0 t70 -62.37 -28.79 70.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.536 1.148 . . . . 0.0 109.296 -178.071 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' VAL . . . . . . . . . . . . . 72.8 t -77.17 -37.24 25.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -178.767 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' VAL . . . . . . . . . . . . . 22.6 t -63.71 -49.28 82.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 109.31 178.58 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 20.9 mt-10 -56.83 -49.07 76.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 0.0 110.287 179.085 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' LEU . . . . . 0.485 ' C ' HD13 ' A' ' 22' ' ' LEU . 3.4 tm? -53.89 -67.11 0.29 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.468 1.105 . . . . 0.0 109.268 -179.289 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ILE . . . . . 0.488 HD13 ' HA ' ' A' ' 23' ' ' ILE . 18.8 mm -45.3 -47.85 3.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.088 . . . . 0.0 109.32 -178.865 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' SER . . . . . . . . . . . . . 2.5 m -57.97 -39.0 77.09 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 109.998 -178.779 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.743 ' HB1' HD11 ' B' ' 8' ' ' ILE . . . -61.04 -63.83 1.16 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.432 1.082 . . . . 0.0 109.284 -178.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' MET . . . . . . . . . . . . . 89.0 mtp -50.38 -40.75 50.47 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 0.0 111.01 -179.294 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . . . . . . . . . 12.3 mt-10 -49.89 -44.52 50.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.46 1.1 . . . . 0.0 110.327 -179.459 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . . . . . . . . . 23.7 tt0 -79.19 -46.83 17.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 -178.699 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -66.12 0.45 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.344 -178.472 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' PHE . . . . . . . . . . . . . 86.5 m-85 -74.1 -4.52 36.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.493 1.12 . . . . 0.0 110.981 -178.802 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLY . . . . . . . . . . . . . . . 50.99 58.4 9.54 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.488 1.118 . . . . 0.0 111.004 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' VAL . . . . . 0.592 ' O ' HG12 ' A' ' 32' ' ' VAL . 72.3 t -120.16 62.21 0.23 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 0.73 . . . . 0.0 109.297 179.015 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' SER . . . . . . . . . . . . . 8.4 t -145.77 148.81 33.36 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.5 1.125 . . . . 0.0 109.954 -179.679 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 36' ' ' ALA . . . -95.39 50.91 1.27 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 0.0 109.304 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ALA . . . . . . . . . . . . . . . -41.29 98.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 109.271 179.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.429 ' N ' ' O ' ' A' ' 34' ' ' ALA . . . -174.2 -52.73 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.862 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ALA . . . . . . . . . . . . . . . 62.76 146.26 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.88 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' VAL . . . . . . . . . . . . . 11.4 p -164.39 136.68 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 109.283 179.833 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ALA . . . . . . . . . . . . . . . -171.15 -53.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.525 1.14 . . . . 0.0 109.328 -179.872 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' VAL . . . . . 0.476 ' O ' ' HB2' ' A' ' 41' ' ' ALA . 89.6 t 62.58 109.88 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.48 1.113 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ALA . . . . . 0.476 ' HB2' ' O ' ' A' ' 40' ' ' VAL . . . 176.86 129.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 109.307 -179.75 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ALA . . . . . 0.405 ' HB2' ' O ' ' A' ' 41' ' ' ALA . . . -179.59 177.06 0.75 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 109.279 -179.646 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLY . . . . . . . . . . . . . . . -171.92 97.04 0.11 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.533 1.146 . . . . 0.0 110.981 179.849 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 176.11 10.34 Favored 'Trans proline' 0 C--N 1.361 1.195 0 O-C-N 124.496 1.788 . . . . 0.0 111.008 179.892 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' VAL . . . . . . . . . . . . . 9.3 p -172.91 161.36 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.116 . . . . 0.0 109.299 -179.71 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -172.69 155.57 3.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 -179.775 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ALA . . . . . . . . . . . . . . . -50.08 176.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 179.318 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ALA . . . . . . . . . . . . . . . 62.35 61.57 1.26 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 109.339 179.749 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLU . . . . . . . . . . . . . 43.8 mt-10 -89.55 156.5 18.58 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 -179.804 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.5 169.71 10.81 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.315 -179.81 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' LYS . . . . . . . . . . . . . 46.9 tttp -130.88 69.81 1.47 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.122 . . . . 0.0 109.302 179.924 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' THR . . . . . . . . . . . . . 29.8 p -130.01 37.46 3.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 0.0 110.423 -179.391 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' GLU . . . . . . . . . . . . . 62.2 mt-10 -124.64 81.08 1.91 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 0.0 110.284 -179.024 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . . . . . . . . . 37.3 m-85 -105.74 145.59 30.92 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 111.029 178.366 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' ASP . . . . . . . . . . . . . 15.6 m-20 -110.18 129.38 55.73 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.539 1.149 . . . . 0.0 109.293 -179.652 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' VAL . . . . . . . . . . . . . 60.1 t -109.62 113.64 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ILE . . . . . . . . . . . . . 27.8 mt -107.79 147.88 12.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 109.263 178.877 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LEU . . . . . 0.516 HD23 ' O ' ' A' ' 58' ' ' LEU . 2.6 tt -106.12 120.25 41.32 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 178.098 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . . . . . . . . . 40.3 mtmt -93.13 -60.09 1.88 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 0.0 109.336 -177.668 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.29 128.55 32.02 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.325 -178.121 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.46 -24.88 64.76 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.5 1.125 . . . . 0.0 109.337 178.506 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.46 -156.38 42.91 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.528 1.142 . . . . 0.0 111.012 -179.481 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.54 39.58 1.03 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 0.0 109.31 -179.064 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ASN . . . . . 0.439 ' O ' HG23 ' A' ' 68' ' ' VAL . 9.3 t-20 -153.87 56.49 0.73 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.148 . . . . 0.0 109.28 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -61.95 -26.71 68.36 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.549 1.156 . . . . 0.0 109.27 -179.435 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' VAL . . . . . . . . . . . . . 53.0 t -64.28 -61.66 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 0.0 109.352 -177.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.23 -40.9 74.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.483 1.115 . . . . 0.0 109.286 -178.608 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' VAL . . . . . 0.439 HG23 ' O ' ' A' ' 64' ' ' ASN . 42.3 t -56.89 -57.51 9.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.13 . . . . 0.0 109.303 -178.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' ILE . . . . . . . . . . . . . 33.1 mt -48.57 -38.17 9.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.535 1.147 . . . . 0.0 109.311 -177.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LYS . . . . . . . . . . . . . 25.1 mttt -64.89 -51.5 61.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.292 -179.686 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ALA . . . . . 0.403 ' HB1' HD11 ' A' ' 106' ' ' LEU . . . -55.83 -41.37 74.17 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 -179.586 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' VAL . . . . . 0.729 HG22 HD21 ' A' ' 94' ' ' LEU . 81.0 t -59.29 -77.77 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -178.8 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.26 -28.64 4.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -177.913 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.78 -34.86 62.27 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.518 1.136 . . . . 0.0 110.994 -177.857 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.62 -22.17 28.11 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 0.0 109.33 -177.454 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' THR . . . . . . . . . . . . . 76.7 p -115.74 -74.96 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 110.448 -177.893 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.37 17.81 3.52 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.096 . . . . 0.0 110.981 -178.843 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' LEU . . . . . . . . . . . . . 30.7 mt -70.62 154.25 42.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.477 0.751 . . . . 0.0 109.334 179.291 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.95 145.46 25.25 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.508 1.13 . . . . 0.0 111.022 179.741 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' LEU . . . . . . . . . . . . . 11.8 tp -41.38 -48.46 3.73 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.483 0.755 . . . . 0.0 109.316 179.617 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' LYS . . . . . . . . . . . . . 34.5 ttpt -58.19 -64.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 0.0 109.253 -179.243 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' GLU . . . . . . . . . . . . . 5.5 mm-40 -40.99 -48.14 3.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 110.312 -179.023 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.21 -45.94 92.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.534 1.146 . . . . 0.0 109.342 -178.192 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' LYS . . . . . . . . . . . . . 55.6 tttp -56.16 -55.14 36.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.105 . . . . 0.0 109.348 -179.287 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ASP . . . . . . . . . . . . . 68.3 m-20 -55.2 -47.57 75.08 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 0.0 109.286 -178.793 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.19 -59.62 3.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.285 -178.892 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' VAL . . . . . . . . . . . . . 55.8 t -59.21 -39.53 78.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.574 1.171 . . . . 0.0 109.309 -177.216 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' GLU . . . . . . . . . . . . . 73.1 mt-10 -69.96 -15.03 62.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.468 1.105 . . . . 0.0 110.286 -177.021 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' SER . . . . . . . . . . . . . 66.7 p -104.32 22.31 15.06 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 109.99 -178.38 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ALA . . . . . 0.54 ' HA ' ' C ' ' A' ' 91' ' ' PRO . . . -53.24 147.02 19.45 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.552 1.157 . . . . 0.0 109.27 179.227 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' PRO . . . . . 0.54 ' C ' ' HA ' ' A' ' 90' ' ' ALA . 18.2 Cg_endo -75.0 155.85 99.95 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.005 -2.498 . . . . 0.0 111.008 -0.194 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.28 134.95 24.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.505 1.128 . . . . 0.0 109.335 -178.582 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.92 127.39 32.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 109.297 178.44 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.729 HD21 HG22 ' A' ' 72' ' ' VAL . 7.2 mt -84.65 -51.91 6.49 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.478 1.111 . . . . 0.0 109.334 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LYS . . . . . . . . . . . . . 22.0 mtpt -144.03 157.26 44.44 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.436 1.085 . . . . 0.0 109.324 179.822 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' GLU . . . . . . . . . . . . . 46.7 mt-10 -137.53 124.27 21.14 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' GLY . . . . . . . . . . . . . . . 65.97 52.65 35.69 Favored Glycine 0 CA--C 1.531 1.064 0 O-C-N 124.508 1.13 . . . . 0.0 110.988 178.451 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' VAL . . . . . . . . . . . . . 17.1 m -112.58 160.57 11.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.553 0.796 . . . . 0.0 109.27 178.887 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' SER . . . . . . . . . . . . . 81.1 p -58.48 144.37 42.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 0.0 110.036 -179.566 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' LYS . . . . . . . . . . . . . 15.1 tmtt? -55.75 -46.0 77.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 0.0 109.278 -178.918 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . . . . . . . . . 13.2 m-20 -53.61 -44.83 69.79 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.269 -177.269 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' ASP . . . . . . . . . . . . . 87.7 m-20 -67.1 -43.72 81.81 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.448 1.092 . . . . 0.0 109.299 -177.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' ALA . . . . . . . . . . . . . . . -57.73 -48.83 78.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 0.0 109.328 -178.124 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' GLU . . . . . . . . . . . . . 16.1 tt0 -70.87 -25.98 63.05 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.315 -176.67 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.93 -50.41 64.49 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.169 . . . . 0.0 109.274 -177.834 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' LEU . . . . . 0.429 ' O ' ' HB3' ' A' ' 109' ' ' ALA . 15.4 tp -68.83 -40.95 79.17 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 0.0 109.341 178.73 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -52.2 -53.95 37.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.249 -178.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' LYS . . . . . 0.454 ' HG3' ' N ' ' A' ' 109' ' ' ALA . 13.0 pttp -59.56 -33.19 71.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.497 1.123 . . . . 0.0 109.326 -177.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' ALA . . . . . 0.454 ' N ' ' HG3' ' A' ' 108' ' ' LYS . . . -64.69 -43.41 93.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 109.314 -179.518 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 0.459 ' HB2' HG21 ' A' ' 117' ' ' VAL . 0.6 OUTLIER -62.22 -43.98 97.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.507 1.129 . . . . 0.0 109.297 179.508 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -61.57 -44.17 97.51 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 -178.849 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' GLU . . . . . . . . . . . . . 23.8 mm-40 -55.62 -35.29 65.71 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 110.312 179.493 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.97 -30.85 27.94 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 109.323 -179.236 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.12 58.73 0.91 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.473 1.108 . . . . 0.0 111.013 179.845 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . . . . . . . . . . . -128.95 160.9 31.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 0.741 . . . . 0.0 109.28 -179.078 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' GLU . . . . . . . . . . . . . 7.5 tp10 -97.17 119.61 35.99 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.317 -179.823 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 117' ' ' VAL . . . . . 0.459 HG21 ' HB2' ' A' ' 110' ' ' LEU . 40.9 t -113.84 163.68 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.456 1.098 . . . . 0.0 109.313 -178.759 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 118' ' ' GLU . . . . . 0.452 ' N ' HG12 ' A' ' 117' ' ' VAL . 29.8 tt0 -132.91 129.62 38.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.272 178.765 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 119' ' ' VAL . . . . . . . . . . . . . 52.3 t -116.25 121.29 67.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 0.0 109.311 179.338 . . . . . . . . 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 124.429 1.08 . . . . 0.0 109.279 179.872 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' SER . . . . . . . . . . . . . 72.8 m . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.019 -0.363 . . . . 0.0 110.019 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ILE . . . . . . . . . . . . . 4.1 mt -117.67 65.05 0.21 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.139 . . . . 0.0 109.334 179.724 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' THR . . . . . . . . . . . . . 51.1 p -84.87 158.16 20.69 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.42 -179.887 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' LYS . . . . . . . . . . . . . 10.7 mtmt -55.73 -46.55 77.74 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.108 . . . . 0.0 109.289 -179.247 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.61 -48.49 81.54 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 0.0 109.278 -177.007 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' GLN . . . . . . . . . . . . . 18.3 mt-30 -53.04 -29.3 28.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 0.0 110.309 -177.53 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' ILE . . . . . 0.461 ' O ' ' HB3' ' B' ' 10' ' ' ALA . 46.0 mt -75.55 -35.71 32.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.328 -178.551 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' ILE . . . . . 0.743 HD11 ' HB1' ' A' ' 25' ' ' ALA . 54.7 mt -58.73 -50.98 77.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.541 1.15 . . . . 0.0 109.327 179.526 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' GLU . . . . . . . . . . . . . 6.5 mt-10 -67.33 -15.53 63.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.283 -178.638 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' ALA . . . . . 0.461 ' HB3' ' O ' ' B' ' 7' ' ' ILE . . . -77.02 -38.35 53.11 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 -178.733 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' VAL . . . . . . . . . . . . . 42.5 t -70.1 -29.73 41.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.314 -179.288 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' ALA . . . . . . . . . . . . . . . -88.77 9.91 22.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.52 1.137 . . . . 0.0 109.298 -179.541 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ALA . . . . . . . . . . . . . . . -100.33 -28.84 12.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 -179.319 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' MET . . . . . . . . . . . . . 2.1 mtt -104.14 171.81 7.14 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 111.0 -178.747 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' SER . . . . . 0.427 ' O ' HG23 ' B' ' 19' ' ' VAL . 0.2 OUTLIER -75.47 166.02 24.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.582 1.176 . . . . 0.0 109.992 -179.743 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' VAL . . . . . . . . . . . . . 73.5 t -60.6 -45.97 96.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 109.31 -179.164 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' MET . . . . . . . . . . . . . 5.3 mmt -58.43 -46.17 87.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 0.0 111.012 -179.776 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' ASP . . . . . . . . . . . . . 6.5 t0 -64.06 -28.26 69.67 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 0.0 109.285 -178.522 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' VAL . . . . . 0.427 HG23 ' O ' ' B' ' 15' ' ' SER . 24.1 t -76.66 -40.61 33.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 0.0 109.3 -179.486 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' VAL . . . . . . . . . . . . . 12.8 t -53.41 -41.55 45.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.542 1.151 . . . . 0.0 109.292 178.694 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 31.4 mt-10 -63.23 -44.11 96.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.29 178.931 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' LEU . . . . . 0.607 HD23 ' HG2' ' A' ' 4' ' ' LYS . 1.3 tm? -53.67 -66.34 0.41 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.327 178.903 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' ILE . . . . . 0.403 ' N ' HD12 ' B' ' 23' ' ' ILE . 1.8 mp -50.92 -40.64 20.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 109.276 -178.73 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' SER . . . . . . . . . . . . . 3.2 m -62.29 -41.03 98.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 0.0 109.965 -176.182 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' ALA . . . . . 0.457 ' HB3' ' CD1' ' A' ' 8' ' ' ILE . . . -55.38 -55.54 30.46 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.524 1.14 . . . . 0.0 109.32 -177.604 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' MET . . . . . 0.547 ' CE ' HG21 ' A' ' 11' ' ' VAL . 22.9 mtt -54.81 -48.54 72.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 0.0 110.973 179.374 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' GLU . . . . . . . . . . . . . 34.8 mt-10 -46.32 -48.87 18.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.567 1.167 . . . . 0.0 110.302 -178.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -75.78 -48.57 21.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.147 . . . . 0.0 110.307 -177.757 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' LYS . . . . . . . . . . . . . 18.4 tptt -51.72 -67.35 0.26 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.129 . . . . 0.0 109.282 -178.124 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' PHE . . . . . 0.436 ' CZ ' ' HB2' ' A' ' 12' ' ' ALA . 92.9 m-85 -74.32 -3.77 32.27 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 111.009 -178.406 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' GLY . . . . . . . . . . . . . . . 44.55 51.52 7.86 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.477 1.111 . . . . 0.0 111.018 179.291 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' VAL . . . . . 0.525 ' O ' HG22 ' B' ' 32' ' ' VAL . 9.2 p -94.59 42.44 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.51 0.771 . . . . 0.0 109.328 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' SER . . . . . 0.509 ' O ' ' HB2' ' B' ' 34' ' ' ALA . 28.6 m -147.57 63.15 1.14 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 0.0 110.011 179.876 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' ALA . . . . . 0.509 ' HB2' ' O ' ' B' ' 33' ' ' SER . . . 175.03 82.66 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.586 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' ALA . . . . . . . . . . . . . . . -138.3 67.15 1.42 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 109.286 -179.864 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . 53.16 179.13 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.493 1.12 . . . . 0.0 109.294 -179.772 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' ALA . . . . . . . . . . . . . . . -137.66 83.37 1.98 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.098 . . . . 0.0 109.286 179.897 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 76.8 t -42.14 -61.14 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.33 -179.892 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 39' ' ' ALA . . . . . . . . . . . . . . . -177.54 170.17 2.07 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.461 1.101 . . . . 0.0 109.301 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 40' ' ' VAL . . . . . . . . . . . . . 61.2 t -150.74 -62.02 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.537 1.148 . . . . 0.0 109.305 -179.75 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 41' ' ' ALA . . . . . . . . . . . . . . . -100.41 -60.45 1.52 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 109.299 179.852 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 42' ' ' ALA . . . . . . . . . . . . . . . 64.28 86.39 0.12 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 109.339 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 43' ' ' GLY . . . . . . . . . . . . . . . 178.67 66.48 0.07 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.505 1.128 . . . . 0.0 111.031 179.843 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 44' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 160.54 40.14 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.541 1.811 . . . . 0.0 111.034 -179.392 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 78.0 t -111.47 106.07 20.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.316 179.795 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 46' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -147.42 172.33 14.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 0.0 110.319 -179.805 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 47' ' ' ALA . . . . . 0.574 ' O ' ' HB3' ' B' ' 48' ' ' ALA . . . -47.27 169.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.537 1.148 . . . . 0.0 109.291 179.462 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 48' ' ' ALA . . . . . 0.574 ' HB3' ' O ' ' B' ' 47' ' ' ALA . . . 75.66 58.01 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.291 179.826 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 49' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -89.88 156.67 18.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.254 179.937 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 50' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -90.36 169.12 11.36 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.511 1.132 . . . . 0.0 110.32 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 51' ' ' LYS . . . . . . . . . . . . . 47.9 tttp -131.65 71.12 1.46 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.277 179.903 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 52' ' ' THR . . . . . . . . . . . . . 29.7 p -129.01 35.05 4.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.485 1.115 . . . . 0.0 110.436 179.883 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 53' ' ' GLU . . . . . . . . . . . . . 61.7 mt-10 -126.17 80.88 1.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 110.287 -179.608 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 54' ' ' PHE . . . . . . . . . . . . . 38.5 m-85 -105.21 144.73 31.6 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.997 179.621 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 55' ' ' ASP . . . . . . . . . . . . . 13.3 m-20 -110.86 130.76 55.49 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.262 179.892 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 56' ' ' VAL . . . . . 0.415 HG21 ' HA ' ' B' ' 103' ' ' ALA . 58.7 t -108.18 112.78 41.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.318 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 57' ' ' ILE . . . . . . . . . . . . . 30.9 mt -107.32 147.59 12.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.485 1.116 . . . . 0.0 109.289 179.786 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 58' ' ' LEU . . . . . 0.519 HD23 ' O ' ' B' ' 58' ' ' LEU . 2.9 tt -106.27 119.41 39.17 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.305 178.59 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 59' ' ' LYS . . . . . . . . . . . . . 40.2 mtmt -93.05 -60.07 1.89 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.502 1.126 . . . . 0.0 109.333 -177.73 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 60' ' ' ALA . . . . . . . . . . . . . . . -135.35 128.52 31.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.118 . . . . 0.0 109.3 -178.43 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 61' ' ' ALA . . . . . . . . . . . . . . . -68.39 -25.01 64.84 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 178.679 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 62' ' ' GLY . . . . . . . . . . . . . . . 78.41 -156.35 42.97 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.518 1.137 . . . . 0.0 110.982 -179.54 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 63' ' ' ALA . . . . . . . . . . . . . . . -92.65 39.71 1.04 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 0.763 . . . . 0.0 109.333 -178.868 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 64' ' ' ASN . . . . . 0.453 ' O ' HG23 ' B' ' 68' ' ' VAL . 9.3 t-20 -154.3 56.56 0.7 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.108 . . . . 0.0 109.282 -179.892 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 65' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.06 -26.67 68.4 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 -179.478 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 66' ' ' VAL . . . . . . . . . . . . . 51.8 t -64.33 -61.67 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.451 1.094 . . . . 0.0 109.29 -177.877 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 67' ' ' ALA . . . . . . . . . . . . . . . -56.13 -40.94 74.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 0.0 109.276 -178.675 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 68' ' ' VAL . . . . . 0.453 HG23 ' O ' ' B' ' 64' ' ' ASN . 42.3 t -56.81 -57.52 9.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.512 1.133 . . . . 0.0 109.329 -179.015 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 69' ' ' ILE . . . . . . . . . . . . . 35.2 mt -48.66 -38.14 9.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 0.0 109.3 -177.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 70' ' ' LYS . . . . . . . . . . . . . 24.8 mttt -64.78 -51.63 61.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 0.0 109.299 -179.665 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 71' ' ' ALA . . . . . 0.407 ' HB1' HD11 ' B' ' 106' ' ' LEU . . . -55.79 -41.4 74.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 109.31 -179.659 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 72' ' ' VAL . . . . . 0.747 HG22 HD21 ' B' ' 94' ' ' LEU . 81.2 t -59.31 -77.34 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 0.0 109.316 -178.687 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 73' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.37 -28.56 5.15 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.454 1.096 . . . . 0.0 110.334 -177.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 74' ' ' GLY . . . . . . . . . . . . . . . -71.77 -35.02 62.23 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.544 1.152 . . . . 0.0 110.966 -177.873 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 75' ' ' ALA . . . . . . . . . . . . . . . -85.68 -22.14 28.01 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.471 0.748 . . . . 0.0 109.295 -177.354 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 76' ' ' THR . . . . . . . . . . . . . 75.9 p -115.91 -75.03 0.59 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.119 . . . . 0.0 110.439 -177.927 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 77' ' ' GLY . . . . . . . . . . . . . . . 122.27 17.83 3.55 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.473 1.108 . . . . 0.0 111.005 -178.821 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 78' ' ' LEU . . . . . . . . . . . . . 26.6 mt -70.61 154.21 42.09 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.5 0.764 . . . . 0.0 109.35 179.343 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 79' ' ' GLY . . . . . . . . . . . . . . . -53.93 145.43 25.23 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.452 1.095 . . . . 0.0 111.012 179.727 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 80' ' ' LEU . . . . . . . . . . . . . 11.6 tp -41.4 -48.48 3.77 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 0.769 . . . . 0.0 109.339 179.636 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 81' ' ' LYS . . . . . . . . . . . . . 34.6 ttpt -58.32 -63.91 1.1 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.252 -179.245 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 82' ' ' GLU . . . . . . . . . . . . . 5.3 mm-40 -41.16 -48.01 3.35 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 110.324 -179.044 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 83' ' ' ALA . . . . . . . . . . . . . . . -61.36 -45.92 92.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.166 . . . . 0.0 109.307 -178.159 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 84' ' ' LYS . . . . . . . . . . . . . 55.7 tttp -56.09 -55.06 37.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.33 -179.313 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 85' ' ' ASP . . . . . . . . . . . . . 69.0 m-20 -55.15 -48.0 74.34 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 0.0 109.305 -178.856 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 86' ' ' LEU . . . . . . . . . . . . . 9.2 tt -48.02 -59.53 3.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.438 1.086 . . . . 0.0 109.28 -178.826 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 87' ' ' VAL . . . . . . . . . . . . . 54.8 t -59.16 -39.56 78.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.48 1.112 . . . . 0.0 109.33 -177.231 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 88' ' ' GLU . . . . . . . . . . . . . 74.0 mt-10 -70.05 -14.91 62.9 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.552 1.157 . . . . 0.0 110.333 -177.047 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 89' ' ' SER . . . . . . . . . . . . . 68.3 p -104.3 22.44 14.82 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.559 1.162 . . . . 0.0 109.959 -178.423 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 90' ' ' ALA . . . . . 0.528 ' HA ' ' C ' ' B' ' 91' ' ' PRO . . . -53.25 147.03 19.51 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.269 179.217 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 91' ' ' PRO . . . . . 0.528 ' C ' ' HA ' ' B' ' 90' ' ' ALA . 18.3 Cg_endo -74.97 155.77 99.95 Favored 'Cis proline' 0 C--N 1.359 1.117 0 C-N-CA 121.025 -2.49 . . . . 0.0 111.018 -0.227 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 92' ' ' ALA . . . . . . . . . . . . . . . -144.33 134.36 24.05 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.559 1.162 . . . . 0.0 109.34 -178.663 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 93' ' ' ALA . . . . . . . . . . . . . . . -71.72 127.33 32.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.319 178.442 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 94' ' ' LEU . . . . . 0.747 HD21 HG22 ' B' ' 72' ' ' VAL . 6.6 mt -84.75 -51.71 6.6 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.527 1.142 . . . . 0.0 109.288 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 95' ' ' LYS . . . . . . . . . . . . . 21.6 mtpt -143.65 157.29 44.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.458 1.099 . . . . 0.0 109.324 179.888 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 96' ' ' GLU . . . . . . . . . . . . . 46.6 mt-10 -138.03 124.48 20.69 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.316 -179.847 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 97' ' ' GLY . . . . . . . . . . . . . . . 66.24 52.12 38.71 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.523 1.139 . . . . 0.0 110.971 178.219 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 98' ' ' VAL . . . . . . . . . . . . . 18.5 m -112.59 160.44 12.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.529 0.782 . . . . 0.0 109.286 178.85 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 99' ' ' SER . . . . . . . . . . . . . 81.2 p -58.59 144.39 43.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 109.993 -179.554 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 100' ' ' LYS . . . . . . . . . . . . . 15.2 tmtt? -55.8 -46.21 78.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.122 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 101' ' ' ASP . . . . . . . . . . . . . 12.9 m-20 -53.06 -45.1 67.95 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 -177.558 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 102' ' ' ASP . . . . . . . . . . . . . 87.6 m-20 -67.42 -43.77 80.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.471 1.107 . . . . 0.0 109.288 -177.829 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 103' ' ' ALA . . . . . 0.415 ' HA ' HG21 ' B' ' 56' ' ' VAL . . . -57.54 -48.77 78.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.53 1.144 . . . . 0.0 109.346 -178.077 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 104' ' ' GLU . . . . . . . . . . . . . 15.6 tt0 -70.53 -25.82 63.29 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.476 1.11 . . . . 0.0 110.342 -176.501 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 105' ' ' ALA . . . . . . . . . . . . . . . -65.89 -50.22 65.28 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -177.681 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 106' ' ' LEU . . . . . 0.428 ' O ' ' HB3' ' B' ' 109' ' ' ALA . 15.5 tp -69.2 -40.86 77.78 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.268 178.763 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 107' ' ' LYS . . . . . . . . . . . . . 1.2 ttpt -52.05 -53.9 36.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.543 1.152 . . . . 0.0 109.308 -179.096 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 108' ' ' LYS . . . . . 0.455 ' HG3' ' N ' ' B' ' 109' ' ' ALA . 13.2 pttp -59.54 -33.25 71.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 109.318 -178.14 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 109' ' ' ALA . . . . . 0.455 ' N ' ' HG3' ' B' ' 108' ' ' LYS . . . -64.66 -43.45 93.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.297 -179.514 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 110' ' ' LEU . . . . . 0.47 ' HB2' HG21 ' B' ' 117' ' ' VAL . 0.6 OUTLIER -62.12 -43.79 98.06 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 0.0 109.281 179.505 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 111' ' ' GLU . . . . . . . . . . . . . 45.6 mt-10 -61.46 -44.2 97.53 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 110.281 -179.007 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 112' ' ' GLU . . . . . . . . . . . . . 22.0 mm-40 -55.53 -35.3 65.51 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.466 1.104 . . . . 0.0 110.274 179.484 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 113' ' ' ALA . . . . . . . . . . . . . . . -82.76 -31.47 28.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.305 -179.34 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 114' ' ' GLY . . . . . . . . . . . . . . . 99.16 59.13 0.9 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.541 1.151 . . . . 0.0 111.013 -179.805 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 115' ' ' ALA . . . . . . . . . . . . . . . -129.12 160.9 31.39 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 0.759 . . . . 0.0 109.312 -179.296 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 116' ' ' GLU . . . . . . . . . . . . . 7.3 tp10 -96.85 119.24 34.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.439 1.087 . . . . 0.0 110.258 -179.847 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 117' ' ' VAL . . . . . 0.47 HG21 ' HB2' ' B' ' 110' ' ' LEU . 39.6 t -113.96 164.23 10.31 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.471 1.107 . . . . 0.0 109.301 -178.896 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 118' ' ' GLU . . . . . 0.455 ' N ' HG12 ' B' ' 117' ' ' VAL . 29.4 tt0 -132.64 129.46 38.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.339 178.603 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 119' ' ' VAL . . . . . . . . . . . . . 51.7 t -116.35 121.24 67.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.495 1.122 . . . . 0.0 109.293 179.456 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 120' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.273 179.669 . . . . . . . . 1 1 . 1 stop_ save_