data_1b5a_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 1b5a _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 50.5 t0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.291 -0.633 . . . . 1.0 109.291 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -172.76 173.56 3.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 1.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -48.48 118.64 2.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.569 1.168 . . . . 1.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -75.84 168.25 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 1.0 109.323 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -108.96 149.58 29.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 1.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 86.3 m-85 -95.37 94.31 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 1.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.501 ' CE2' HG12 ' A' ' 76' ' ' ILE . 3.8 m-30 -76.93 146.32 37.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 1.0 110.983 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 68.2 p -117.56 154.18 31.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 110.359 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.48 ' CD1' HD13 ' A' ' 79' ' ' LEU . 11.0 mp -65.06 -43.36 92.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 1.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.01 -37.26 8.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 110.286 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.1 tp10 -82.69 -59.97 2.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.544 1.153 . . . . 1.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . 0.502 ' CD1' ' CD2' ' A' ' 79' ' ' LEU . 14.2 mt -45.09 -43.31 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.143 . . . . 1.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLN . . . . . . . . . . . . . 33.1 mt-30 -41.58 -34.67 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -60.2 -61.74 2.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 1.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.47 ' HB2' ' CE3' ' A' ' 22' ' ' TRP . 9.5 m-70 -75.24 71.21 2.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 1.0 109.573 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.3 tttt -119.18 29.36 7.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 1.0 109.348 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -125.95 162.31 25.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 19' ' ' LYS . 11.8 p -43.15 -54.24 4.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 1.0 110.039 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.447 ' C ' ' O ' ' A' ' 18' ' ' SER . 8.8 mttt -36.89 -46.34 0.62 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 1.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 56.1 m -150.5 100.98 2.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 109.983 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 10.0 t -109.81 130.71 55.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 1.0 110.395 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.47 ' CE3' ' HB2' ' A' ' 15' ' ' HIS . 8.3 m0 -119.33 166.47 12.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 108.028 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.43 HG12 ' CD2' ' A' ' 25' ' ' LEU . 8.2 p -160.88 127.38 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 1.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . . . . . . . . . 17.4 tt -86.17 145.79 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 1.0 109.325 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.576 HD13 ' CE2' ' A' ' 30' ' ' TYR . 0.6 OUTLIER -167.42 123.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 1.0 109.272 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 4.9 t60 58.99 56.33 4.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 1.0 109.585 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . 0.564 ' CG ' ' O ' ' A' ' 27' ' ' HIS . 7.9 t-160 40.05 46.71 1.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 1.0 109.577 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -160.56 127.43 4.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 1.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . . . . . . . . . 4.9 p -92.5 147.78 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 1.0 109.328 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.576 ' CE2' HD13 ' A' ' 25' ' ' LEU . 97.6 m-85 -136.67 154.26 50.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -107.56 121.95 45.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 1.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.7 pp -124.85 14.19 8.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 25.4 m -49.08 -47.53 44.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 1.0 110.414 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -79.87 -19.63 47.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 1.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' PHE . . . . . 0.442 ' CG ' ' O ' ' A' ' 35' ' ' PHE . 77.8 t80 -93.4 25.17 3.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 1.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -77.87 -49.02 15.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 16.6 tt0 -89.28 19.81 4.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 1.0 110.33 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -123.29 -20.66 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 1.0 110.328 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' HIS . . . . . 0.504 ' C ' ' H ' ' A' ' 41' ' ' GLY . 29.1 t-80 -73.79 126.56 89.48 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 1.0 109.57 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.463 ' HD2' ' CD2' ' A' ' 39' ' ' HIS . 18.4 Cg_endo -74.98 24.61 0.38 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.474 1.776 . . . . 1.0 110.996 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.504 ' H ' ' C ' ' A' ' 39' ' ' HIS . . . -115.25 -29.73 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.506 1.129 . . . . 1.0 111.025 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 126.5 -163.9 20.26 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.002 -0.839 . . . . 1.0 111.002 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -113.53 -57.4 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 0.748 . . . . 1.0 110.282 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.57 -20.65 21.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 1.0 110.303 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' VAL . . . . . . . . . . . . . 10.0 p -68.78 -45.14 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 1.0 109.325 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.45 HD21 ' C2C' ' A' ' 95' ' ' HEM . 2.8 mt -67.09 -49.19 65.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.108 . . . . 1.0 109.25 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.7 mtm180 -53.58 -50.18 66.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 1.0 110.284 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 5.2 tm-20 -44.9 -33.53 2.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 1.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . 0.476 ' HB2' ' CBC' ' A' ' 95' ' ' HEM . 32.7 mm-40 -120.02 47.31 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.0 110.297 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -91.43 143.16 26.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 1.0 109.269 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 46.73 53.13 10.41 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.54 1.15 . . . . 1.0 110.984 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -162.57 176.64 38.89 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.02 -0.832 . . . . 1.0 111.02 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -82.65 116.89 22.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 1.0 109.293 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . . . . . . . . . . . -125.77 29.25 5.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 1.0 109.259 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -59.58 -56.21 24.8 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 1.0 110.359 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.444 ' HG3' ' N ' ' A' ' 57' ' ' ASN . 10.5 pt-20 -66.8 -35.41 80.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.295 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.444 ' N ' ' HG3' ' A' ' 56' ' ' GLU . 12.5 m120 -70.26 -20.66 63.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 1.0 109.258 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.551 ' CE1' ' HB2' ' A' ' 63' ' ' HIS . 5.1 t80 -93.6 -49.59 5.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 1.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -17.54 62.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 1.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -52.31 -49.56 63.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.468 HG22 ' CAD' ' A' ' 95' ' ' HEM . 12.3 p -88.14 15.9 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 63' ' ' HIS . . . 39.59 63.61 1.16 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.525 1.141 . . . . 1.0 110.977 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.587 ' CD2' ' NA ' ' A' ' 95' ' ' HEM . 14.9 m80 -36.4 134.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 1.0 109.6 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -58.96 150.62 23.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 1.0 109.951 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' THR . . . . . . . . . . . . . 8.8 t -51.13 -39.36 56.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.117 . . . . 1.0 110.394 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.86 -28.9 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 1.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -72.67 -36.51 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.271 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 13.7 mtp180 -63.47 -24.33 67.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 1.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -95.15 -31.07 13.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 1.0 110.27 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 23.3 tp -58.91 -45.93 89.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 109.324 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.552 ' HB3' ' CE1' ' A' ' 30' ' ' TYR . 16.5 m -49.51 -47.24 48.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 1.0 109.949 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -42.21 -48.84 4.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 1.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 4.7 m -60.85 -54.42 45.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 1.0 110.346 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' TYR . . . . . . . . . . . . . 52.6 m-85 -82.18 49.18 1.36 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.447 1.092 . . . . 1.0 110.981 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.2 tt -91.45 160.62 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 1.0 109.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ILE . . . . . 0.501 HG12 ' CE2' ' A' ' 7' ' ' TYR . 17.1 tt -135.47 -58.32 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 1.0 109.335 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . -168.59 179.34 41.59 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.438 1.086 . . . . 1.0 111.038 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -99.89 144.99 28.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.756 . . . . 1.0 110.36 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.529 ' O ' ' CD2' ' A' ' 27' ' ' HIS . 0.2 OUTLIER -89.05 130.11 35.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 1.0 109.276 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' HIS . . . . . 0.54 ' CG ' ' HD2' ' A' ' 81' ' ' PRO . 4.9 t-80 -45.02 143.88 2.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 1.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' PRO . . . . . 0.54 ' HD2' ' CG ' ' A' ' 80' ' ' HIS . 18.3 Cg_endo -74.99 -30.7 6.9 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.479 1.778 . . . . 1.0 111.015 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -91.49 22.67 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ASP . . . . . . . . . . . . . 6.7 m-20 -119.88 -41.18 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 1.0 109.292 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.29 -34.05 71.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.0 110.274 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' SER . . . . . . . . . . . . . 11.0 t -81.75 16.47 1.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 109.974 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . 0.453 ' O ' ' CG2' ' A' ' 87' ' ' ILE . 1.1 tttt -98.73 -34.23 10.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 1.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.453 ' CG2' ' O ' ' A' ' 86' ' ' LYS . 7.8 tp 47.3 47.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 87' ' ' ILE . . . -39.42 107.9 0.08 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.487 1.117 . . . . 1.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.499 ' CB ' ' HD3' ' A' ' 90' ' ' PRO . 0.0 OUTLIER -178.99 -59.96 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 1.0 109.273 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . 0.499 ' HD3' ' CB ' ' A' ' 89' ' ' LYS . 18.4 Cg_endo -74.98 55.84 4.06 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 1.0 111.006 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 7.1 m 54.13 170.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 1.0 110.014 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLU . . . . . 0.42 ' HG3' ' N ' ' A' ' 93' ' ' THR . 16.1 pt-20 -114.85 -47.14 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 1.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' THR . . . . . 0.42 ' N ' ' HG3' ' A' ' 92' ' ' GLU . 21.4 m -109.02 -61.39 1.62 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 1.0 110.417 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 1.0 109.295 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' HEM . . . . . 1.507 HMA3 ' CMA' ' A' ' 95' ' ' HEM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 50.5 t0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.291 -0.633 . . . . 1.0 109.291 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -172.76 173.56 3.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 1.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -48.48 118.64 2.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.569 1.168 . . . . 1.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.449 HG22 ' H ' ' A' ' 5' ' ' LYS . 8.5 p -75.84 168.25 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 1.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' H ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER -108.96 149.58 29.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 1.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 86.3 m-85 -95.37 94.31 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 1.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.571 ' HB3' HD11 ' A' ' 12' ' ' ILE . 3.8 m-30 -76.93 146.32 37.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 1.0 110.983 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.402 ' HA ' ' OD2' ' A' ' 83' ' ' ASP . 68.2 p -117.56 154.18 31.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 110.359 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.839 ' CD1' HD11 ' A' ' 79' ' ' LEU . 11.0 mp -65.06 -43.36 92.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 1.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.01 -37.26 8.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 110.286 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.1 tp10 -82.69 -59.97 2.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.544 1.153 . . . . 1.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . 0.736 ' CD1' HD21 ' A' ' 79' ' ' LEU . 14.2 mt -45.09 -43.31 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.143 . . . . 1.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLN . . . . . . . . . . . . . 33.1 mt-30 -41.58 -34.67 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -60.2 -61.74 2.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 1.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.47 ' HB2' ' CE3' ' A' ' 22' ' ' TRP . 7.7 m80 -75.24 71.21 2.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 1.0 109.573 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.3 tttt -119.18 29.36 7.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 1.0 109.348 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -125.95 162.31 25.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 19' ' ' LYS . 11.8 p -43.15 -54.24 4.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 1.0 110.039 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.447 ' C ' ' O ' ' A' ' 18' ' ' SER . 8.8 mttt -36.89 -46.34 0.62 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 1.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 56.1 m -150.5 100.98 2.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 109.983 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 10.0 t -109.81 130.71 55.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 1.0 110.395 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TRP . . . . . 0.621 ' HE3' HG23 ' A' ' 12' ' ' ILE . 8.3 m0 -119.33 166.47 12.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 108.028 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.474 HG11 HMC1 ' A' ' 95' ' ' HEM . 8.2 p -160.88 127.38 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 1.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.848 HD12 ' HG ' ' A' ' 79' ' ' LEU . 17.4 tt -86.17 145.79 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 1.0 109.325 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.408 ' CD2' HG13 ' A' ' 23' ' ' VAL . 0.6 OUTLIER -167.42 123.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 1.0 109.272 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 4.9 t60 58.99 56.33 4.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 1.0 109.585 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' HIS . . . . . 0.564 ' CG ' ' O ' ' A' ' 27' ' ' HIS . 7.9 t-160 40.05 46.71 1.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 1.0 109.577 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -160.56 127.43 4.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 1.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.685 HG13 ' CG2' ' A' ' 76' ' ' ILE . 4.9 p -92.5 147.78 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 1.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.553 ' CE1' ' HB3' ' A' ' 71' ' ' SER . 97.6 m-85 -136.67 154.26 50.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -107.56 121.95 45.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 1.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.7 pp -124.85 14.19 8.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' THR . . . . . 0.426 ' O ' HD12 ' A' ' 36' ' ' LEU . 25.4 m -49.08 -47.53 44.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 1.0 110.414 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -79.87 -19.63 47.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 1.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' PHE . . . . . 0.442 ' CG ' ' O ' ' A' ' 35' ' ' PHE . 77.8 t80 -93.4 25.17 3.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 1.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.882 HD23 HD12 ' A' ' 46' ' ' LEU . 0.8 OUTLIER -77.87 -49.02 15.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 16.6 tt0 -89.28 19.81 4.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 1.0 110.33 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -123.29 -20.66 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 1.0 110.328 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' HIS . . . . . 0.513 ' C ' ' H ' ' A' ' 41' ' ' GLY . 29.1 t-80 -73.79 126.56 89.48 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 1.0 109.57 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.463 ' HD2' ' CD2' ' A' ' 39' ' ' HIS . 18.4 Cg_endo -74.98 24.61 0.38 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.474 1.776 . . . . 1.0 110.996 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.513 ' H ' ' C ' ' A' ' 39' ' ' HIS . . . -115.25 -29.73 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.506 1.129 . . . . 1.0 111.025 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 126.5 -163.9 20.26 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.002 -0.839 . . . . 1.0 111.002 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.81 ' HG3' HD22 ' A' ' 36' ' ' LEU . 2.3 tt0 -113.53 -57.4 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 0.748 . . . . 1.0 110.282 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.57 -20.65 21.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 1.0 110.303 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' VAL . . . . . 0.475 HG13 ' HG ' ' A' ' 46' ' ' LEU . 10.0 p -68.78 -45.14 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 1.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.882 HD12 HD23 ' A' ' 36' ' ' LEU . 2.8 mt -67.09 -49.19 65.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.108 . . . . 1.0 109.25 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.439 ' HA ' ' HB2' ' A' ' 50' ' ' ALA . 5.7 mtm180 -53.58 -50.18 66.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 1.0 110.284 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 5.2 tm-20 -44.9 -33.53 2.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 1.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLN . . . . . 0.476 ' HB2' ' CBC' ' A' ' 95' ' ' HEM . 32.7 mm-40 -120.02 47.31 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.0 110.297 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.439 ' HB2' ' HA ' ' A' ' 47' ' ' ARG . . . -91.43 143.16 26.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 1.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 46.73 53.13 10.41 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.54 1.15 . . . . 1.0 110.984 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLY . . . . . 0.46 ' O ' HG22 ' A' ' 24' ' ' ILE . . . -162.57 176.64 38.89 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.02 -0.832 . . . . 1.0 111.02 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -82.65 116.89 22.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 1.0 109.293 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.401 ' HB2' ' HB3' ' A' ' 49' ' ' GLN . . . -125.77 29.25 5.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 1.0 109.259 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -59.58 -56.21 24.8 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 1.0 110.359 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.445 ' HG3' ' N ' ' A' ' 57' ' ' ASN . 10.5 pt-20 -66.8 -35.41 80.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.295 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.445 ' N ' ' HG3' ' A' ' 56' ' ' GLU . 12.5 m120 -70.26 -20.66 63.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 1.0 109.258 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.55 ' CE1' ' HB2' ' A' ' 63' ' ' HIS . 5.1 t80 -93.6 -49.59 5.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 1.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -17.54 62.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 1.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -52.31 -49.56 63.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.563 HG11 ' C3D' ' A' ' 95' ' ' HEM . 12.3 p -88.14 15.9 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 63' ' ' HIS . . . 39.59 63.61 1.16 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.525 1.141 . . . . 1.0 110.977 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.587 ' CD2' ' NA ' ' A' ' 95' ' ' HEM . 14.9 m80 -36.4 134.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 1.0 109.6 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.478 ' O ' ' HB3' ' A' ' 67' ' ' ALA . 0.6 OUTLIER -58.96 150.62 23.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 1.0 109.951 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' THR . . . . . . . . . . . . . 8.8 t -51.13 -39.36 56.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.117 . . . . 1.0 110.394 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.86 -28.9 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 1.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' A' ' 64' ' ' SER . . . -72.67 -36.51 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 13.7 mtp180 -63.47 -24.33 67.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 1.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -95.15 -31.07 13.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 1.0 110.27 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 23.3 tp -58.91 -45.93 89.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 109.324 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.553 ' HB3' ' CE1' ' A' ' 30' ' ' TYR . 16.5 m -49.51 -47.24 48.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 1.0 109.949 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -42.21 -48.84 4.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 1.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 4.7 m -60.85 -54.42 45.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 1.0 110.346 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' TYR . . . . . . . . . . . . . 52.6 m-85 -82.18 49.18 1.36 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.447 1.092 . . . . 1.0 110.981 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.2 tt -91.45 160.62 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 1.0 109.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ILE . . . . . 0.685 ' CG2' HG13 ' A' ' 29' ' ' VAL . 17.1 tt -135.47 -58.32 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 1.0 109.335 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLY . . . . . 0.554 ' O ' HG12 ' A' ' 29' ' ' VAL . . . -168.59 179.34 41.59 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.438 1.086 . . . . 1.0 111.038 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -99.89 144.99 28.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.756 . . . . 1.0 110.36 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.848 ' HG ' HD12 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -89.05 130.11 35.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 1.0 109.276 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 80' ' ' HIS . . . . . 0.54 ' CG ' ' HD2' ' A' ' 81' ' ' PRO . 4.9 t-80 -45.02 143.88 2.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 1.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' PRO . . . . . 0.54 ' HD2' ' CG ' ' A' ' 80' ' ' HIS . 18.3 Cg_endo -74.99 -30.7 6.9 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.479 1.778 . . . . 1.0 111.015 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -91.49 22.67 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ASP . . . . . 0.402 ' OD2' ' HA ' ' A' ' 8' ' ' THR . 6.7 m-20 -119.88 -41.18 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 1.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.29 -34.05 71.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.0 110.274 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' SER . . . . . . . . . . . . . 11.0 t -81.75 16.47 1.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 109.974 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LYS . . . . . 0.53 ' O ' HG22 ' A' ' 87' ' ' ILE . 1.1 tttt -98.73 -34.23 10.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 1.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.53 HG22 ' O ' ' A' ' 86' ' ' LYS . 7.8 tp 47.3 47.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 87' ' ' ILE . . . -39.42 107.9 0.08 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.487 1.117 . . . . 1.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.498 ' CB ' ' HD3' ' A' ' 90' ' ' PRO . 0.0 OUTLIER -178.99 -59.96 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 1.0 109.273 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 90' ' ' PRO . . . . . 0.498 ' HD3' ' CB ' ' A' ' 89' ' ' LYS . 18.4 Cg_endo -74.98 55.84 4.06 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 1.0 111.006 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 7.1 m 54.13 170.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 1.0 110.014 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 93' ' ' THR . 16.1 pt-20 -114.85 -47.14 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 1.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.493 ' C ' HD23 ' A' ' 94' ' ' LEU . 21.4 m -109.02 -61.39 1.62 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 1.0 110.417 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.493 HD23 ' C ' ' A' ' 93' ' ' THR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 1.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' HEM . . . . . 0.635 HMA1 HBA1 ' A' ' 95' ' ' HEM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 50.5 t0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.291 -0.633 . . . . 1.0 109.291 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -172.76 173.56 3.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.135 . . . . 1.0 109.319 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -48.48 118.64 2.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.569 1.168 . . . . 1.0 109.316 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.449 HG22 ' H ' ' A' ' 5' ' ' LYS . 8.5 p -75.84 168.25 2.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.501 1.126 . . . . 1.0 109.323 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.449 ' H ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER -108.96 149.58 29.0 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.539 1.149 . . . . 1.0 109.289 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 86.3 m-85 -95.37 94.31 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 1.0 110.978 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.571 ' HB3' HD11 ' A' ' 12' ' ' ILE . 3.8 m-30 -76.93 146.32 37.64 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 1.0 110.983 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.402 ' HA ' ' OD2' ' A' ' 83' ' ' ASP . 68.2 p -117.56 154.18 31.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 1.0 110.359 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.839 ' CD1' HD11 ' A' ' 79' ' ' LEU . 11.0 mp -65.06 -43.36 92.49 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.527 1.142 . . . . 1.0 109.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -47.01 -37.26 8.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 110.286 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 27.1 tp10 -82.69 -59.97 2.33 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.544 1.153 . . . . 1.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . 0.736 ' CD1' HD21 ' A' ' 79' ' ' LEU . 14.2 mt -45.09 -43.31 2.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.53 1.143 . . . . 1.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLN . . . . . . . . . . . . . 33.1 mt-30 -41.58 -34.67 0.61 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 110.294 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 7.1 mmtt -60.2 -61.74 2.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 1.0 109.312 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.47 ' HB2' ' CE3' ' A' ' 22' ' ' TRP . 9.5 m-70 -75.24 71.21 2.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 1.0 109.573 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.3 tttt -119.18 29.36 7.71 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 1.0 109.348 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -125.95 162.31 25.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 1.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.447 ' O ' ' C ' ' A' ' 19' ' ' LYS . 11.8 p -43.15 -54.24 4.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 1.0 110.039 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.447 ' C ' ' O ' ' A' ' 18' ' ' SER . 8.8 mttt -36.89 -46.34 0.62 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.502 1.126 . . . . 1.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 56.1 m -150.5 100.98 2.91 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 109.983 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 10.0 t -109.81 130.71 55.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 1.0 110.395 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.621 ' HE3' HG23 ' A' ' 12' ' ' ILE . 8.3 m0 -119.33 166.47 12.98 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 1.0 108.028 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.474 HG11 HMC1 ' A' ' 95' ' ' HEM . 8.2 p -160.88 127.38 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 1.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.848 HD12 ' HG ' ' A' ' 79' ' ' LEU . 17.4 tt -86.17 145.79 7.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 1.0 109.325 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.408 ' CD2' HG13 ' A' ' 23' ' ' VAL . 0.6 OUTLIER -167.42 123.96 1.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.089 . . . . 1.0 109.272 -179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . . . . . . . . . 4.9 t60 58.99 56.33 4.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.457 1.098 . . . . 1.0 109.585 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . 0.564 ' CG ' ' O ' ' A' ' 27' ' ' HIS . 7.9 t-160 40.05 46.71 1.86 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 1.0 109.577 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -160.56 127.43 4.24 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 1.0 109.288 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.685 HG13 ' CG2' ' A' ' 76' ' ' ILE . 4.9 p -92.5 147.78 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 1.0 109.328 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.553 ' CE1' ' HB3' ' A' ' 71' ' ' SER . 97.6 m-85 -136.67 154.26 50.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 1.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 19.5 t70 -107.56 121.95 45.68 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.455 1.097 . . . . 1.0 109.293 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 3.7 pp -124.85 14.19 8.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 1.0 109.285 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . 0.426 ' O ' HD12 ' A' ' 36' ' ' LEU . 25.4 m -49.08 -47.53 44.99 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 1.0 110.414 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -79.87 -19.63 47.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.435 1.084 . . . . 1.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' PHE . . . . . 0.442 ' CG ' ' O ' ' A' ' 35' ' ' PHE . 77.8 t80 -93.4 25.17 3.53 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.506 1.129 . . . . 1.0 110.982 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.882 HD23 HD12 ' A' ' 46' ' ' LEU . 0.8 OUTLIER -77.87 -49.02 15.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 1.0 109.297 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 16.6 tt0 -89.28 19.81 4.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 1.0 110.33 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 3.8 mp0 -123.29 -20.66 5.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 1.0 110.328 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' HIS . . . . . 0.513 ' C ' ' H ' ' A' ' 41' ' ' GLY . 29.1 t-80 -73.79 126.56 89.48 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.12 . . . . 1.0 109.57 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.463 ' HD2' ' CD2' ' A' ' 39' ' ' HIS . 18.4 Cg_endo -74.98 24.61 0.38 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.474 1.776 . . . . 1.0 110.996 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.513 ' H ' ' C ' ' A' ' 39' ' ' HIS . . . -115.25 -29.73 2.45 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.506 1.129 . . . . 1.0 111.025 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 126.5 -163.9 20.26 Favored Glycine 0 CA--C 1.53 0.988 0 N-CA-C 111.002 -0.839 . . . . 1.0 111.002 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.81 ' HG3' HD22 ' A' ' 36' ' ' LEU . 2.3 tt0 -113.53 -57.4 2.29 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 0.748 . . . . 1.0 110.282 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -56.57 -20.65 21.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.502 1.126 . . . . 1.0 110.303 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' VAL . . . . . 0.475 HG13 ' HG ' ' A' ' 46' ' ' LEU . 10.0 p -68.78 -45.14 81.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.552 1.158 . . . . 1.0 109.325 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.882 HD12 HD23 ' A' ' 36' ' ' LEU . 2.8 mt -67.09 -49.19 65.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.108 . . . . 1.0 109.25 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.439 ' HA ' ' HB2' ' A' ' 50' ' ' ALA . 5.7 mtm180 -53.58 -50.18 66.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 1.0 110.284 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 5.2 tm-20 -44.9 -33.53 2.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.529 1.143 . . . . 1.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . 0.476 ' HB2' ' CBC' ' A' ' 95' ' ' HEM . 32.7 mm-40 -120.02 47.31 1.77 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.14 . . . . 1.0 110.297 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.439 ' HB2' ' HA ' ' A' ' 47' ' ' ARG . . . -91.43 143.16 26.9 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 1.0 109.269 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 46.73 53.13 10.41 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.54 1.15 . . . . 1.0 110.984 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . 0.46 ' O ' HG22 ' A' ' 24' ' ' ILE . . . -162.57 176.64 38.89 Favored Glycine 0 CA--C 1.53 0.975 0 N-CA-C 111.02 -0.832 . . . . 1.0 111.02 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 8.1 p-10 -82.65 116.89 22.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.48 0.753 . . . . 1.0 109.293 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.401 ' HB2' ' HB3' ' A' ' 49' ' ' GLN . . . -125.77 29.25 5.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 1.0 109.259 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.2 m -59.58 -56.21 24.8 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.521 1.138 . . . . 1.0 110.359 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.445 ' HG3' ' N ' ' A' ' 57' ' ' ASN . 10.5 pt-20 -66.8 -35.41 80.01 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 1.0 110.295 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.445 ' N ' ' HG3' ' A' ' 56' ' ' GLU . 12.5 m120 -70.26 -20.66 63.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 1.0 109.258 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.55 ' CE1' ' HB2' ' A' ' 63' ' ' HIS . 5.1 t80 -93.6 -49.59 5.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 1.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -71.09 -17.54 62.58 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.128 . . . . 1.0 110.279 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -52.31 -49.56 63.99 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 1.0 109.329 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.563 HG11 ' C3D' ' A' ' 95' ' ' HEM . 12.3 p -88.14 15.9 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 1.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . 0.438 ' O ' ' C ' ' A' ' 63' ' ' HIS . . . 39.59 63.61 1.16 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.525 1.141 . . . . 1.0 110.977 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.587 ' CD2' ' NA ' ' A' ' 95' ' ' HEM . 14.9 m80 -36.4 134.01 0.47 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 0.759 . . . . 1.0 109.6 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.478 ' O ' ' HB3' ' A' ' 67' ' ' ALA . 0.6 OUTLIER -58.96 150.62 23.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 1.0 109.951 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' THR . . . . . . . . . . . . . 8.8 t -51.13 -39.36 56.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.486 1.117 . . . . 1.0 110.394 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.86 -28.9 66.54 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.446 1.091 . . . . 1.0 109.278 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.478 ' HB3' ' O ' ' A' ' 64' ' ' SER . . . -72.67 -36.51 67.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 1.0 109.271 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 13.7 mtp180 -63.47 -24.33 67.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 1.0 110.293 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -95.15 -31.07 13.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 1.0 110.27 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 23.3 tp -58.91 -45.93 89.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 1.154 . . . . 1.0 109.324 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.553 ' HB3' ' CE1' ' A' ' 30' ' ' TYR . 16.5 m -49.51 -47.24 48.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 1.0 109.949 -179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -42.21 -48.84 4.95 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.151 . . . . 1.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 4.7 m -60.85 -54.42 45.32 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 1.0 110.346 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' TYR . . . . . . . . . . . . . 52.6 m-85 -82.18 49.18 1.36 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.447 1.092 . . . . 1.0 110.981 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 12.2 tt -91.45 160.62 2.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.45 1.094 . . . . 1.0 109.307 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ILE . . . . . 0.685 ' CG2' HG13 ' A' ' 29' ' ' VAL . 17.1 tt -135.47 -58.32 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 1.0 109.335 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . 0.554 ' O ' HG12 ' A' ' 29' ' ' VAL . . . -168.59 179.34 41.59 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.438 1.086 . . . . 1.0 111.038 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 14.7 pt-20 -99.89 144.99 28.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 0.756 . . . . 1.0 110.36 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.848 ' HG ' HD12 ' A' ' 24' ' ' ILE . 0.2 OUTLIER -89.05 130.11 35.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.494 1.121 . . . . 1.0 109.276 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' HIS . . . . . 0.54 ' CG ' ' HD2' ' A' ' 81' ' ' PRO . 4.9 t-80 -45.02 143.88 2.19 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 1.0 109.607 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' PRO . . . . . 0.54 ' HD2' ' CG ' ' A' ' 80' ' ' HIS . 18.3 Cg_endo -74.99 -30.7 6.9 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.479 1.778 . . . . 1.0 111.015 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' ASP . . . . . . . . . . . . . 6.3 t0 -91.49 22.67 3.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 1.0 109.304 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ASP . . . . . 0.402 ' OD2' ' HA ' ' A' ' 8' ' ' THR . 6.7 m-20 -119.88 -41.18 2.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 1.0 109.292 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -59.29 -34.05 71.83 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 1.0 110.274 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' SER . . . . . . . . . . . . . 11.0 t -81.75 16.47 1.79 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 1.0 109.974 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . 0.53 ' O ' HG22 ' A' ' 87' ' ' ILE . 1.1 tttt -98.73 -34.23 10.61 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.479 1.112 . . . . 1.0 109.294 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.53 HG22 ' O ' ' A' ' 86' ' ' LYS . 7.8 tp 47.3 47.59 0.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 1.0 109.31 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.411 ' C ' ' O ' ' A' ' 87' ' ' ILE . . . -39.42 107.9 0.08 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.487 1.117 . . . . 1.0 109.332 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.498 ' CB ' ' HD3' ' A' ' 90' ' ' PRO . 0.0 OUTLIER -178.99 -59.96 0.0 OUTLIER Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.118 . . . . 1.0 109.273 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . 0.498 ' HD3' ' CB ' ' A' ' 89' ' ' LYS . 18.4 Cg_endo -74.98 55.84 4.06 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.507 1.793 . . . . 1.0 111.006 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 7.1 m 54.13 170.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.114 . . . . 1.0 110.014 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLU . . . . . 0.419 ' HG3' ' N ' ' A' ' 93' ' ' THR . 16.1 pt-20 -114.85 -47.14 2.9 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.539 1.15 . . . . 1.0 110.277 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.493 ' C ' HD23 ' A' ' 94' ' ' LEU . 21.4 m -109.02 -61.39 1.62 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.564 1.165 . . . . 1.0 110.417 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.493 HD23 ' C ' ' A' ' 93' ' ' THR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 1.0 109.295 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' HEM . . . . . 0.635 HMA1 HBA1 ' A' ' 95' ' ' HEM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 stop_ save_