data_1b5b_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 1b5b _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 . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.287 -0.635 . . . . 1.0 109.287 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.43 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 0.1 OUTLIER -119.69 177.37 4.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 1.0 109.293 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . 0.43 ' CB ' ' O ' ' A' ' 2' ' ' LYS . 4.0 m-20 76.32 -57.58 0.55 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.2 p -43.86 159.54 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 1.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.92 140.07 48.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 1.0 109.329 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -107.25 121.7 45.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 1.0 110.967 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . . . . . . . . . 22.8 m-85 -105.58 158.9 16.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 1.0 110.993 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.413 ' CB ' ' OD2' ' A' ' 83' ' ' ASP . 75.3 p -116.28 162.89 16.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 1.0 110.435 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -67.08 -47.09 72.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.559 1.162 . . . . 1.0 109.315 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -46.3 -35.58 5.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.16 . . . . 1.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.2 tp10 -79.08 -57.52 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 1.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 18.6 mt -45.66 -43.31 4.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 1.0 109.321 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -41.59 -34.97 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 1.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 18.0 mmtt -59.89 -61.82 2.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 1.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.59 ' CD2' ' CZ3' ' A' ' 22' ' ' TRP . 4.4 m-70 -77.13 64.36 2.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 1.0 109.591 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -118.16 29.69 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 1.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -122.97 157.17 33.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 19' ' ' LYS . 0.4 OUTLIER -39.96 -55.58 2.0 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 1.0 110.015 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.417 ' C ' ' O ' ' A' ' 18' ' ' SER . 6.1 mttp -39.31 -52.64 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 1.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 49.5 m -136.53 94.86 3.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 1.0 110.022 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' THR . . . . . . . . . . . . . 14.4 t -104.39 125.6 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 1.0 110.415 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' TRP . . . . . 0.59 ' CZ3' ' CD2' ' A' ' 15' ' ' HIS . 18.0 m0 -120.77 158.37 27.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 1.0 107.972 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.425 HG11 ' N ' ' A' ' 24' ' ' ILE . 70.5 t -150.88 138.63 13.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 1.0 109.322 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ILE . . . . . 0.474 ' CD1' ' HB ' ' A' ' 29' ' ' VAL . 7.5 tp -102.12 132.64 47.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 1.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.53 HD11 ' CE2' ' A' ' 58' ' ' PHE . 0.4 OUTLIER -151.38 133.8 15.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.424 1.078 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' HIS . . . . . 0.45 ' O ' ' C ' ' A' ' 27' ' ' HIS . 62.3 t-80 56.15 59.42 3.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 1.0 109.62 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' HIS . . . . . 0.541 ' CG ' ' O ' ' A' ' 27' ' ' HIS . 10.5 t-80 35.67 46.27 0.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 1.0 109.577 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -158.07 136.33 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.474 ' HB ' ' CD1' ' A' ' 24' ' ' ILE . 8.7 p -102.97 148.91 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 1.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TYR . . . . . 0.574 ' CE1' ' HB3' ' A' ' 71' ' ' SER . 85.4 m-85 -140.17 172.55 12.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 1.0 111.03 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 13.7 t0 -93.31 113.15 25.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LEU . . . . . . . . . . . . . 4.3 mm? -93.13 -37.04 12.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 1.0 109.308 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.3 m -48.66 -40.85 29.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 1.0 110.416 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -78.21 -29.0 48.14 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' PHE . . . . . 0.521 ' CD2' ' HB2' ' A' ' 39' ' ' HIS . 18.7 t80 -99.65 28.66 4.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 1.0 110.98 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.45 ' CD2' ' HG3' ' A' ' 43' ' ' GLU . 13.4 mt -78.55 -46.21 20.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -101.85 26.31 7.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 1.0 110.248 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -124.54 -25.9 3.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 1.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' HIS . . . . . 0.553 ' CE1' ' HA3' ' A' ' 41' ' ' GLY . 19.1 t-80 -70.76 122.86 87.99 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 1.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.411 ' HD2' ' CD2' ' A' ' 39' ' ' HIS . 18.2 Cg_endo -75.03 23.97 0.39 Allowed 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.488 1.783 . . . . 1.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . 0.553 ' HA3' ' CE1' ' A' ' 39' ' ' HIS . . . -117.28 -31.26 1.73 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.504 1.127 . . . . 1.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 130.33 -157.32 21.97 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.024 -0.83 . . . . 1.0 111.024 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' GLU . . . . . 0.45 ' HG3' ' CD2' ' A' ' 36' ' ' LEU . 19.3 tt0 -120.48 -46.99 2.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.453 0.737 . . . . 1.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -50.36 -45.07 54.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 1.0 110.275 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' VAL . . . . . 0.467 ' CG2' HMB2 ' A' ' 95' ' ' HEM . 8.2 p -50.57 -47.54 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 1.0 109.285 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . 0.423 HD21 ' CAB' ' A' ' 95' ' ' HEM . 39.4 mt -65.66 -58.61 5.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 46.9 mtm180 -49.38 -45.74 46.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 1.0 110.28 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -40.51 -43.24 1.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 1.0 110.349 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 36.3 mm-40 -120.19 51.69 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 1.0 110.302 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ALA . . . . . . . . . . . . . . . -83.98 145.18 28.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 1.0 109.322 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.51 50.26 18.99 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.496 1.122 . . . . 1.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -169.12 162.09 35.77 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.014 -0.834 . . . . 1.0 111.014 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.17 127.71 33.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 0.774 . . . . 1.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 58' ' ' PHE . . . -126.25 32.01 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 1.0 109.318 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.4 m -50.16 -60.19 3.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.145 . . . . 1.0 110.386 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLU . . . . . 0.425 ' HA ' ' CG ' ' A' ' 59' ' ' GLU . 0.6 OUTLIER -64.29 -44.59 91.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 1.0 110.281 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . . . . . . . . . 10.4 m120 -62.5 -17.63 60.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 1.0 109.292 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PHE . . . . . 0.53 ' CE2' HD11 ' A' ' 25' ' ' LEU . 6.6 t80 -95.16 -51.02 4.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLU . . . . . 0.425 ' CG ' ' HA ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -71.01 -21.65 62.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 1.0 110.248 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' ASP . . . . . 0.405 ' N ' ' O ' ' A' ' 56' ' ' GLU . 12.2 t0 -47.42 -50.24 23.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 1.0 109.301 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' VAL . . . . . 0.474 ' O ' ' C ' ' A' ' 62' ' ' GLY . 4.5 p -92.16 23.2 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 1.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' GLY . . . . . 0.474 ' C ' ' O ' ' A' ' 61' ' ' VAL . . . 30.84 62.42 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 1.0 111.031 -179.931 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' HIS . . . . . 0.53 ' CE1' ' NB ' ' A' ' 95' ' ' HEM . 12.5 m80 -39.58 133.55 1.44 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 0.773 . . . . 1.0 109.565 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' SER . . . . . . . . . . . . . 77.5 p -64.43 146.32 54.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 1.0 110.003 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' THR . . . . . . . . . . . . . 68.6 p -56.7 -36.17 69.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 110.397 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -53.43 -25.49 16.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 1.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ALA . . . . . . . . . . . . . . . -76.09 -41.43 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 1.0 109.304 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.6 mtm180 -57.26 -22.22 39.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.165 . . . . 1.0 110.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -98.2 -36.24 10.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 1.0 110.278 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' LEU . . . . . . . . . . . . . 2.7 tm? -61.95 -40.45 95.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 1.0 109.311 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' SER . . . . . 0.574 ' HB3' ' CE1' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -45.74 -42.84 12.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 1.0 109.998 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 71' ' ' SER . 5.0 tttt -39.23 -46.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 23.5 m -54.39 -53.99 46.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 1.0 110.417 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' TYR . . . . . . . . . . . . . 66.9 m-85 -92.27 48.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 1.0 110.976 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 17.5 tt -83.02 154.5 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 1.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' ILE . . . . . 0.443 ' CG2' ' HA ' ' A' ' 30' ' ' TYR . 18.0 tt -129.47 -47.83 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 1.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 175.34 -157.19 23.65 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.451 1.095 . . . . 1.0 111.017 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -117.0 166.45 12.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 0.808 . . . . 1.0 110.245 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' LEU . . . . . 0.437 ' HB2' ' CD1' ' A' ' 24' ' ' ILE . 2.9 tp -100.66 128.06 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 1.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' HIS . . . . . 0.586 ' CG ' ' HD2' ' A' ' 81' ' ' PRO . 3.8 t-80 -38.95 145.92 0.35 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.589 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' PRO . . . . . 0.586 ' HD2' ' CG ' ' A' ' 80' ' ' HIS . 18.2 Cg_endo -75.07 -27.66 9.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.48 1.779 . . . . 1.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -80.78 -19.16 45.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 1.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' ASP . . . . . 0.413 ' OD2' ' CB ' ' A' ' 8' ' ' THR . 0.7 OUTLIER -80.28 -47.9 13.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 109.248 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' ARG . . . . . 0.433 ' HD3' ' NE2' ' A' ' 27' ' ' HIS . 8.0 ptt180 -58.11 -35.98 72.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' SER . . . . . . . . . . . . . 15.1 t -83.6 17.62 2.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 1.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -97.9 -27.89 14.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 1.0 109.284 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' ILE . . . . . 0.407 ' O ' ' N ' ' A' ' 89' ' ' LYS . 0.8 OUTLIER -129.02 52.7 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.148 . . . . 1.0 109.3 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ALA . . . . . . . . . . . . . . . 67.23 -76.28 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 1.0 109.297 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 87' ' ' ILE . 3.5 mttt 171.99 123.27 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 109.297 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 115.8 4.4 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.523 1.801 . . . . 1.0 111.055 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 t 55.37 105.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 1.0 109.977 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 68.04 169.1 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 1.0 110.283 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' THR . . . . . . . . . . . . . 4.2 t -160.38 -49.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 1.0 110.378 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' HEM . . . . . 1.516 HMA3 ' CMA' ' A' ' 95' ' ' HEM . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.287 -0.635 . . . . 1.0 109.287 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.43 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 0.1 OUTLIER -119.69 177.37 4.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 1.0 109.293 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . 0.43 ' CB ' ' O ' ' A' ' 2' ' ' LYS . 4.0 m-20 76.32 -57.58 0.55 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.2 p -43.86 159.54 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 1.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.92 140.07 48.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 1.0 109.329 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -107.25 121.7 45.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 1.0 110.967 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.46 ' HD2' HG11 ' A' ' 29' ' ' VAL . 22.8 m-85 -105.58 158.9 16.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 1.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.477 HG22 ' HB2' ' A' ' 80' ' ' HIS . 75.3 p -116.28 162.89 16.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 1.0 110.435 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.477 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -67.08 -47.09 72.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.559 1.162 . . . . 1.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -46.3 -35.58 5.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.16 . . . . 1.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.2 tp10 -79.08 -57.52 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 1.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 18.6 mt -45.66 -43.31 4.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 1.0 109.321 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -41.59 -34.97 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 1.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 18.0 mmtt -59.89 -61.82 2.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 1.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 3.1 m80 -77.13 64.36 2.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 1.0 109.591 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -118.16 29.69 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 1.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -122.97 157.17 33.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 19' ' ' LYS . 0.4 OUTLIER -39.96 -55.58 2.0 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 1.0 110.015 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.417 ' C ' ' O ' ' A' ' 18' ' ' SER . 6.1 mttp -39.31 -52.64 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 1.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 49.5 m -136.53 94.86 3.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 1.0 110.022 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' THR . . . . . 0.553 HG21 HD21 ' A' ' 36' ' ' LEU . 14.4 t -104.39 125.6 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 1.0 110.415 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' TRP . . . . . . . . . . . . . 18.0 m0 -120.77 158.37 27.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 1.0 107.972 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.995 HG11 HBB1 ' A' ' 95' ' ' HEM . 70.5 t -150.88 138.63 13.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 1.0 109.322 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ILE . . . . . 0.549 HD11 ' HB2' ' A' ' 79' ' ' LEU . 7.5 tp -102.12 132.64 47.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 1.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.486 HD23 ' N ' ' A' ' 25' ' ' LEU . 0.4 OUTLIER -151.38 133.8 15.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.424 1.078 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' HIS . . . . . 0.45 ' O ' ' C ' ' A' ' 27' ' ' HIS . 62.3 t-80 56.15 59.42 3.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 1.0 109.62 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' HIS . . . . . 0.63 ' CE1' ' HD3' ' A' ' 84' ' ' ARG . 30.1 t60 35.67 46.27 0.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 1.0 109.577 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -158.07 136.33 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 HG23 ' A' ' 76' ' ' ILE . 8.7 p -102.97 148.91 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 1.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TYR . . . . . 0.783 ' HA ' HG22 ' A' ' 76' ' ' ILE . 85.4 m-85 -140.17 172.55 12.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 1.0 111.03 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 13.7 t0 -93.31 113.15 25.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LEU . . . . . 0.448 HD12 HD13 ' A' ' 46' ' ' LEU . 4.3 mm? -93.13 -37.04 12.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 1.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.3 m -48.66 -40.85 29.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 1.0 110.416 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -78.21 -29.0 48.14 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' PHE . . . . . 0.521 ' CD2' ' HB2' ' A' ' 39' ' ' HIS . 18.7 t80 -99.65 28.66 4.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 1.0 110.98 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.774 HD22 ' HG3' ' A' ' 43' ' ' GLU . 13.4 mt -78.55 -46.21 20.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -101.85 26.31 7.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 1.0 110.248 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -124.54 -25.9 3.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 1.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' HIS . . . . . 0.553 ' CE1' ' HA3' ' A' ' 41' ' ' GLY . 19.1 t-80 -70.76 122.86 87.99 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 1.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.411 ' HD2' ' CD2' ' A' ' 39' ' ' HIS . 18.2 Cg_endo -75.03 23.97 0.39 Allowed 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.488 1.783 . . . . 1.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . 0.553 ' HA3' ' CE1' ' A' ' 39' ' ' HIS . . . -117.28 -31.26 1.73 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.504 1.127 . . . . 1.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 130.33 -157.32 21.97 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.024 -0.83 . . . . 1.0 111.024 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' GLU . . . . . 0.774 ' HG3' HD22 ' A' ' 36' ' ' LEU . 19.3 tt0 -120.48 -46.99 2.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.453 0.737 . . . . 1.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -50.36 -45.07 54.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 1.0 110.275 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' VAL . . . . . 1.021 HG22 HMB1 ' A' ' 95' ' ' HEM . 8.2 p -50.57 -47.54 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 1.0 109.285 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.448 HD13 HD12 ' A' ' 32' ' ' LEU . 39.4 mt -65.66 -58.61 5.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.514 ' HA ' ' HB2' ' A' ' 50' ' ' ALA . 46.9 mtm180 -49.38 -45.74 46.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 1.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -40.51 -43.24 1.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 1.0 110.349 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 36.3 mm-40 -120.19 51.69 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 1.0 110.302 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ALA . . . . . 0.514 ' HB2' ' HA ' ' A' ' 47' ' ' ARG . . . -83.98 145.18 28.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 1.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.51 50.26 18.99 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.496 1.122 . . . . 1.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -169.12 162.09 35.77 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.014 -0.834 . . . . 1.0 111.014 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.17 127.71 33.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 0.774 . . . . 1.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 58' ' ' PHE . . . -126.25 32.01 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 1.0 109.318 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.4 m -50.16 -60.19 3.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.145 . . . . 1.0 110.386 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLU . . . . . 0.421 ' HA ' ' CG ' ' A' ' 59' ' ' GLU . 0.6 OUTLIER -64.29 -44.59 91.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 1.0 110.281 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.446 ' HB2' ' HB1' ' A' ' 54' ' ' ALA . 10.4 m120 -62.5 -17.63 60.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 1.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 54' ' ' ALA . 6.6 t80 -95.16 -51.02 4.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLU . . . . . 0.421 ' CG ' ' HA ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -71.01 -21.65 62.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 1.0 110.248 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 60' ' ' ASP . . . . . 0.405 ' N ' ' O ' ' A' ' 56' ' ' GLU . 12.2 t0 -47.42 -50.24 23.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 1.0 109.301 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 61' ' ' VAL . . . . . 0.622 HG21 ' C2A' ' A' ' 95' ' ' HEM . 4.5 p -92.16 23.2 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 1.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 62' ' ' GLY . . . . . 0.474 ' C ' ' O ' ' A' ' 61' ' ' VAL . . . 30.84 62.42 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 1.0 111.031 -179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' HIS . . . . . 0.53 ' CE1' ' NB ' ' A' ' 95' ' ' HEM . 12.5 m80 -39.58 133.55 1.44 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 0.773 . . . . 1.0 109.565 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' SER . . . . . 0.401 ' O ' ' HB3' ' A' ' 67' ' ' ALA . 77.5 p -64.43 146.32 54.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 1.0 110.003 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 65' ' ' THR . . . . . . . . . . . . . 68.6 p -56.7 -36.17 69.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 110.397 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -53.43 -25.49 16.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 1.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 64' ' ' SER . . . -76.09 -41.43 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 1.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.6 mtm180 -57.26 -22.22 39.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.165 . . . . 1.0 110.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -98.2 -36.24 10.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 1.0 110.278 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 70' ' ' LEU . . . . . 0.676 ' O ' HD13 ' A' ' 70' ' ' LEU . 2.7 tm? -61.95 -40.45 95.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 1.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' SER . . . . . 0.573 ' HB3' ' CE1' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -45.74 -42.84 12.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 1.0 109.998 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 71' ' ' SER . 5.0 tttt -39.23 -46.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 23.5 m -54.39 -53.99 46.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 1.0 110.417 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 74' ' ' TYR . . . . . 0.592 ' CE1' HD11 ' A' ' 70' ' ' LEU . 66.9 m-85 -92.27 48.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 1.0 110.976 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 17.5 tt -83.02 154.5 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 1.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' ILE . . . . . 0.783 HG22 ' HA ' ' A' ' 30' ' ' TYR . 18.0 tt -129.47 -47.83 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 1.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 175.34 -157.19 23.65 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.451 1.095 . . . . 1.0 111.017 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -117.0 166.45 12.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 0.808 . . . . 1.0 110.245 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' LEU . . . . . 0.549 ' HB2' HD11 ' A' ' 24' ' ' ILE . 2.9 tp -100.66 128.06 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 1.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' HIS . . . . . 0.586 ' CG ' ' HD2' ' A' ' 81' ' ' PRO . 3.8 t-80 -38.95 145.92 0.35 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.589 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' PRO . . . . . 0.586 ' HD2' ' CG ' ' A' ' 80' ' ' HIS . 18.2 Cg_endo -75.07 -27.66 9.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.48 1.779 . . . . 1.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -80.78 -19.16 45.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 1.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 83' ' ' ASP . . . . . 0.413 ' OD2' ' CB ' ' A' ' 8' ' ' THR . 0.7 OUTLIER -80.28 -47.9 13.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 109.248 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 84' ' ' ARG . . . . . 0.63 ' HD3' ' CE1' ' A' ' 27' ' ' HIS . 8.0 ptt180 -58.11 -35.98 72.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' SER . . . . . . . . . . . . . 15.1 t -83.6 17.62 2.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 1.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -97.9 -27.89 14.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 1.0 109.284 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 87' ' ' ILE . . . . . 0.614 HG23 ' O ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -129.02 52.7 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.148 . . . . 1.0 109.3 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' A' ' 87' ' ' ILE . . . 67.23 -76.28 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 1.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 87' ' ' ILE . 3.5 mttt 171.99 123.27 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 109.297 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 115.8 4.4 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.523 1.801 . . . . 1.0 111.055 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 t 55.37 105.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 1.0 109.977 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 92' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 68.04 169.1 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 1.0 110.283 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' THR . . . . . 0.41 HG23 ' N ' ' A' ' 94' ' ' LEU . 4.2 t -160.38 -49.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 1.0 110.378 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' LEU . . . . . 0.599 ' C ' HD12 ' A' ' 94' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 95' ' ' HEM . . . . . 1.021 HMB1 HG22 ' A' ' 45' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.287 -0.635 . . . . 1.0 109.287 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.43 ' O ' ' CB ' ' A' ' 3' ' ' ASP . 0.1 OUTLIER -119.69 177.37 4.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.463 1.102 . . . . 1.0 109.293 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . 0.43 ' CB ' ' O ' ' A' ' 2' ' ' LYS . 4.0 m-20 76.32 -57.58 0.55 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.481 1.113 . . . . 1.0 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.2 p -43.86 159.54 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.486 1.116 . . . . 1.0 109.338 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.92 140.07 48.04 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.117 . . . . 1.0 109.329 179.95 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TYR . . . . . . . . . . . . . 87.8 m-85 -107.25 121.7 45.06 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.52 1.138 . . . . 1.0 110.967 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.46 ' HD2' HG11 ' A' ' 29' ' ' VAL . 22.8 m-85 -105.58 158.9 16.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 1.0 110.993 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.477 HG22 ' HB2' ' A' ' 80' ' ' HIS . 75.3 p -116.28 162.89 16.82 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 1.0 110.435 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.477 ' O ' HD12 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -67.08 -47.09 72.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.559 1.162 . . . . 1.0 109.315 179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -46.3 -35.58 5.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.16 . . . . 1.0 110.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.2 tp10 -79.08 -57.52 3.69 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 1.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ILE . . . . . . . . . . . . . 18.6 mt -45.66 -43.31 4.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.515 1.134 . . . . 1.0 109.321 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -41.59 -34.97 0.65 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.431 1.082 . . . . 1.0 110.269 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LYS . . . . . . . . . . . . . 18.0 mmtt -59.89 -61.82 2.33 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.097 . . . . 1.0 109.313 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.59 ' CD2' ' CZ3' ' A' ' 22' ' ' TRP . 4.4 m-70 -77.13 64.36 2.55 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 1.0 109.591 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 18.2 tttt -118.16 29.69 7.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 1.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . . . . . . . . . 14.4 t70 -122.97 157.17 33.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 1.0 109.295 -179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' SER . . . . . 0.417 ' O ' ' C ' ' A' ' 19' ' ' LYS . 0.4 OUTLIER -39.96 -55.58 2.0 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 1.0 110.015 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.417 ' C ' ' O ' ' A' ' 18' ' ' SER . 6.1 mttp -39.31 -52.64 2.01 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 1.0 109.28 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 49.5 m -136.53 94.86 3.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 1.0 110.022 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' THR . . . . . 0.553 HG21 HD21 ' A' ' 36' ' ' LEU . 14.4 t -104.39 125.6 50.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 1.0 110.415 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' TRP . . . . . 0.59 ' CZ3' ' CD2' ' A' ' 15' ' ' HIS . 18.0 m0 -120.77 158.37 27.67 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.122 . . . . 1.0 107.972 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.995 HG11 HBB1 ' A' ' 95' ' ' HEM . 70.5 t -150.88 138.63 13.97 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.441 1.088 . . . . 1.0 109.322 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ILE . . . . . 0.549 HD11 ' HB2' ' A' ' 79' ' ' LEU . 7.5 tp -102.12 132.64 47.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 1.0 109.295 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.486 HD23 ' N ' ' A' ' 25' ' ' LEU . 0.4 OUTLIER -151.38 133.8 15.41 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.424 1.078 . . . . 1.0 109.305 179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' HIS . . . . . 0.45 ' O ' ' C ' ' A' ' 27' ' ' HIS . 62.3 t-80 56.15 59.42 3.72 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.47 1.106 . . . . 1.0 109.62 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' HIS . . . . . 0.541 ' CG ' ' O ' ' A' ' 27' ' ' HIS . 10.5 t-80 35.67 46.27 0.3 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 1.0 109.577 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -158.07 136.33 10.91 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.143 . . . . 1.0 109.266 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 HG23 ' A' ' 76' ' ' ILE . 8.7 p -102.97 148.91 7.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 1.0 109.295 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TYR . . . . . 0.783 ' HA ' HG22 ' A' ' 76' ' ' ILE . 85.4 m-85 -140.17 172.55 12.59 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.524 1.14 . . . . 1.0 111.03 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ASP . . . . . . . . . . . . . 13.7 t0 -93.31 113.15 25.27 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.546 1.154 . . . . 1.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LEU . . . . . 0.448 HD12 HD13 ' A' ' 46' ' ' LEU . 4.3 mm? -93.13 -37.04 12.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 1.0 109.308 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' THR . . . . . . . . . . . . . 1.3 m -48.66 -40.85 29.48 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.452 1.095 . . . . 1.0 110.416 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LYS . . . . . . . . . . . . . 4.0 ttmt -78.21 -29.0 48.14 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 1.0 109.296 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' PHE . . . . . 0.521 ' CD2' ' HB2' ' A' ' 39' ' ' HIS . 18.7 t80 -99.65 28.66 4.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.538 1.149 . . . . 1.0 110.98 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.774 HD22 ' HG3' ' A' ' 43' ' ' GLU . 13.4 mt -78.55 -46.21 20.0 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 1.0 109.264 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -101.85 26.31 7.63 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.472 1.108 . . . . 1.0 110.248 -179.939 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -124.54 -25.9 3.95 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 1.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' HIS . . . . . 0.553 ' CE1' ' HA3' ' A' ' 41' ' ' GLY . 19.1 t-80 -70.76 122.86 87.99 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 1.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.411 ' HD2' ' CD2' ' A' ' 39' ' ' HIS . 18.2 Cg_endo -75.03 23.97 0.39 Allowed 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.488 1.783 . . . . 1.0 111.02 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . 0.553 ' HA3' ' CE1' ' A' ' 39' ' ' HIS . . . -117.28 -31.26 1.73 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.504 1.127 . . . . 1.0 111.005 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' GLY . . . . . . . . . . . . . . . 130.33 -157.32 21.97 Favored Glycine 0 CA--C 1.53 0.982 0 N-CA-C 111.024 -0.83 . . . . 1.0 111.024 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' GLU . . . . . 0.774 ' HG3' HD22 ' A' ' 36' ' ' LEU . 19.3 tt0 -120.48 -46.99 2.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.453 0.737 . . . . 1.0 110.296 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLU . . . . . . . . . . . . . 3.4 tt0 -50.36 -45.07 54.9 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.504 1.127 . . . . 1.0 110.275 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' VAL . . . . . 1.021 HG22 HMB1 ' A' ' 95' ' ' HEM . 8.2 p -50.57 -47.54 27.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.48 1.113 . . . . 1.0 109.285 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.448 HD13 HD12 ' A' ' 32' ' ' LEU . 39.4 mt -65.66 -58.61 5.3 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 1.15 . . . . 1.0 109.288 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.514 ' HA ' ' HB2' ' A' ' 50' ' ' ALA . 46.9 mtm180 -49.38 -45.74 46.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.121 . . . . 1.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -40.51 -43.24 1.81 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.543 1.152 . . . . 1.0 110.349 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' GLN . . . . . . . . . . . . . 36.3 mm-40 -120.19 51.69 1.19 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 1.0 110.302 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ALA . . . . . 0.514 ' HB2' ' HA ' ' A' ' 47' ' ' ARG . . . -83.98 145.18 28.67 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 1.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' GLY . . . . . . . . . . . . . . . 47.51 50.26 18.99 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.496 1.122 . . . . 1.0 111.003 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLY . . . . . . . . . . . . . . . -169.12 162.09 35.77 Favored Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.014 -0.834 . . . . 1.0 111.014 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.17 127.71 33.22 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 0.774 . . . . 1.0 109.305 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' ALA . . . . . 0.451 ' O ' ' N ' ' A' ' 58' ' ' PHE . . . -126.25 32.01 5.3 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.103 . . . . 1.0 109.318 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' THR . . . . . . . . . . . . . 1.4 m -50.16 -60.19 3.2 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.533 1.145 . . . . 1.0 110.386 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLU . . . . . 0.421 ' HA ' ' CG ' ' A' ' 59' ' ' GLU . 0.6 OUTLIER -64.29 -44.59 91.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 1.0 110.281 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.446 ' HB2' ' HB1' ' A' ' 54' ' ' ALA . 10.4 m120 -62.5 -17.63 60.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.475 1.11 . . . . 1.0 109.292 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PHE . . . . . 0.451 ' N ' ' O ' ' A' ' 54' ' ' ALA . 6.6 t80 -95.16 -51.02 4.8 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 1.0 110.999 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLU . . . . . 0.421 ' CG ' ' HA ' ' A' ' 56' ' ' GLU . 0.0 OUTLIER -71.01 -21.65 62.25 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 1.0 110.248 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' ASP . . . . . 0.405 ' N ' ' O ' ' A' ' 56' ' ' GLU . 12.2 t0 -47.42 -50.24 23.15 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.475 1.109 . . . . 1.0 109.301 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' VAL . . . . . 0.622 HG21 ' C2A' ' A' ' 95' ' ' HEM . 4.5 p -92.16 23.2 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.548 1.155 . . . . 1.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' GLY . . . . . 0.474 ' C ' ' O ' ' A' ' 61' ' ' VAL . . . 30.84 62.42 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.49 1.119 . . . . 1.0 111.031 -179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' HIS . . . . . 0.53 ' CE1' ' NB ' ' A' ' 95' ' ' HEM . 12.5 m80 -39.58 133.55 1.44 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 0.773 . . . . 1.0 109.565 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' SER . . . . . 0.401 ' O ' ' HB3' ' A' ' 67' ' ' ALA . 77.5 p -64.43 146.32 54.68 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.489 1.118 . . . . 1.0 110.003 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' THR . . . . . . . . . . . . . 68.6 p -56.7 -36.17 69.35 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 110.397 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ASP . . . . . . . . . . . . . 2.1 p30 -53.43 -25.49 16.2 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.459 1.1 . . . . 1.0 109.319 -179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ALA . . . . . 0.401 ' HB3' ' O ' ' A' ' 64' ' ' SER . . . -76.09 -41.43 50.41 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.52 1.137 . . . . 1.0 109.304 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ARG . . . . . . . . . . . . . 16.6 mtm180 -57.26 -22.22 39.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.563 1.165 . . . . 1.0 110.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -98.2 -36.24 10.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 1.0 110.278 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' LEU . . . . . 0.676 HD13 ' O ' ' A' ' 70' ' ' LEU . 2.7 tm? -61.95 -40.45 95.58 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.535 1.147 . . . . 1.0 109.311 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' SER . . . . . 0.573 ' HB3' ' CE1' ' A' ' 30' ' ' TYR . 0.1 OUTLIER -45.74 -42.84 12.4 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.501 1.126 . . . . 1.0 109.998 -179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.416 ' C ' ' O ' ' A' ' 71' ' ' SER . 5.0 tttt -39.23 -46.99 1.59 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 1.0 109.292 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' THR . . . . . . . . . . . . . 23.5 m -54.39 -53.99 46.63 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.548 1.155 . . . . 1.0 110.417 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' TYR . . . . . 0.592 ' CE1' HD11 ' A' ' 70' ' ' LEU . 66.9 m-85 -92.27 48.19 1.39 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 1.0 110.976 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ILE . . . . . . . . . . . . . 17.5 tt -83.02 154.5 3.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 1.0 109.252 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' ILE . . . . . 0.783 HG22 ' HA ' ' A' ' 30' ' ' TYR . 18.0 tt -129.47 -47.83 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.453 1.095 . . . . 1.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' GLY . . . . . . . . . . . . . . . 175.34 -157.19 23.65 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.451 1.095 . . . . 1.0 111.017 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 3.2 tt0 -117.0 166.45 12.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.574 0.808 . . . . 1.0 110.245 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' LEU . . . . . 0.549 ' HB2' HD11 ' A' ' 24' ' ' ILE . 2.9 tp -100.66 128.06 46.85 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 1.0 109.293 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' HIS . . . . . 0.586 ' CG ' ' HD2' ' A' ' 81' ' ' PRO . 3.8 t-80 -38.95 145.92 0.35 Allowed Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 1.0 109.589 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' PRO . . . . . 0.586 ' HD2' ' CG ' ' A' ' 80' ' ' HIS . 18.2 Cg_endo -75.07 -27.66 9.72 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.48 1.779 . . . . 1.0 110.973 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -80.78 -19.16 45.44 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 1.0 109.264 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' ASP . . . . . 0.413 ' OD2' ' CB ' ' A' ' 8' ' ' THR . 0.7 OUTLIER -80.28 -47.9 13.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 1.0 109.248 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' ARG . . . . . 0.433 ' HD3' ' NE2' ' A' ' 27' ' ' HIS . 8.0 ptt180 -58.11 -35.98 72.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.518 1.136 . . . . 1.0 110.276 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' SER . . . . . . . . . . . . . 15.1 t -83.6 17.62 2.17 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.519 1.137 . . . . 1.0 110.021 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' LYS . . . . . . . . . . . . . 1.2 tttt -97.9 -27.89 14.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.461 1.101 . . . . 1.0 109.284 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' ILE . . . . . 0.614 HG23 ' O ' ' A' ' 87' ' ' ILE . 0.8 OUTLIER -129.02 52.7 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.148 . . . . 1.0 109.3 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ALA . . . . . 0.414 ' HB3' ' O ' ' A' ' 87' ' ' ILE . . . 67.23 -76.28 0.05 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.545 1.153 . . . . 1.0 109.297 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' LYS . . . . . 0.407 ' N ' ' O ' ' A' ' 87' ' ' ILE . 3.5 mttt 171.99 123.27 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 1.0 109.297 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 115.8 4.4 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.523 1.801 . . . . 1.0 111.055 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' SER . . . . . . . . . . . . . 28.5 t 55.37 105.24 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 1.0 109.977 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 68.04 169.1 0.27 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.531 1.144 . . . . 1.0 110.283 179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' THR . . . . . 0.41 HG23 ' N ' ' A' ' 94' ' ' LEU . 4.2 t -160.38 -49.14 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 1.0 110.378 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' LEU . . . . . 0.599 ' C ' HD12 ' A' ' 94' ' ' LEU . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 1.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' HEM . . . . . 1.021 HMB1 HG22 ' A' ' 45' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 stop_ save_