data_1buz_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 1buz _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' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.715 HD12 ' HB ' ' A' ' 25' ' ' THR . 0.3 OUTLIER -149.59 143.58 25.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.954 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.753 ' N ' ' O ' ' A' ' 18' ' ' THR . . . -100.82 -161.1 27.73 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.691 HD11 ' H ' ' A' ' 5' ' ' ASP . 0.0 OUTLIER 179.76 135.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.5 0.765 . . . . 0.0 109.324 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASP . . . . . 0.691 ' H ' HD11 ' A' ' 4' ' ' ILE . 0.5 OUTLIER -144.45 150.66 38.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' MET . . . . . 0.571 ' HA ' ' O ' ' A' ' 14' ' ' CYS . 15.0 mtm -140.3 136.51 33.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASN . . . . . 1.025 ' O ' ' HA ' ' A' ' 13' ' ' LEU . 0.5 OUTLIER -141.5 159.85 41.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.581 ' C ' ' HG2' ' A' ' 9' ' ' LYS . 0.5 OUTLIER -128.02 140.94 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.708 ' C ' ' H ' ' A' ' 11' ' ' SER . 0.0 OUTLIER -147.59 104.16 3.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' GLU . . . . . 0.542 ' O ' ' OG ' ' A' ' 11' ' ' SER . 4.3 tt0 64.5 -27.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' SER . . . . . 0.708 ' H ' ' C ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 162.48 -5.47 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 179.933 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . 0.748 HG23 HG22 ' A' ' 46' ' ' VAL . 7.9 p -93.07 120.35 42.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 1.292 ' CD1' ' O ' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -96.96 102.34 14.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' CYS . . . . . 0.832 ' CB ' HG13 ' A' ' 46' ' ' VAL . 0.8 OUTLIER -71.32 134.74 46.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ILE . . . . . 0.828 HD11 ' C ' ' A' ' 14' ' ' CYS . 1.4 mp -120.44 101.67 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.94 ' HG3' ' OD1' ' A' ' 48' ' ' ASN . 0.0 OUTLIER -88.81 104.15 16.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.712 HD12 ' CD1' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -100.75 128.56 46.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' THR . . . . . 0.753 ' O ' ' N ' ' A' ' 3' ' ' GLY . 1.0 OUTLIER -132.33 113.32 13.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.414 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . 0.662 ' HA3' ' HA ' ' A' ' 2' ' ' LEU . . . 156.91 -119.03 0.87 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLU . . . . . 0.519 ' H ' HD11 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -123.01 159.81 27.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.479 0.752 . . . . 0.0 110.343 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.592 ' HB3' ' HA ' ' A' ' 55' ' ' MET . 0.0 OUTLIER -117.84 87.6 2.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.355 179.938 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.647 ' OD1' ' CG2' ' A' ' 25' ' ' THR . 0.0 OUTLIER -141.25 169.33 17.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' HIS . . . . . 0.767 ' NE2' ' CD2' ' A' ' 24' ' ' HIS . 2.0 p80 -46.8 -20.83 0.15 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 0.0 109.59 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.767 ' CD2' ' NE2' ' A' ' 23' ' ' HIS . 55.1 m-70 -80.14 -52.25 7.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.599 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' THR . . . . . 0.715 ' HB ' HD12 ' A' ' 2' ' ' LEU . 2.6 p -78.7 -27.9 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 110.406 -179.916 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ALA . . . . . 0.485 ' HB1' ' O ' ' A' ' 22' ' ' ASP . . . -67.87 -22.62 65.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLU . . . . . 0.493 ' O ' ' N ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -62.37 -48.14 81.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.933 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' THR . . . . . 0.923 ' O ' ' HG2' ' A' ' 31' ' ' GLN . 0.6 OUTLIER -44.39 -45.99 9.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 110.346 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.601 ' CD1' ' HB3' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -70.81 -28.6 64.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.262 -179.944 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.828 ' CE ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -55.02 -44.31 74.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLN . . . . . 0.923 ' HG2' ' O ' ' A' ' 28' ' ' THR . 6.4 pt20 -72.24 -30.93 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.343 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.601 ' HB3' ' CD1' ' A' ' 29' ' ' LEU . 43.2 tptt -67.33 -11.89 58.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' VAL . . . . . 0.481 ' O ' ' N ' ' A' ' 37' ' ' LEU . 20.8 t -76.25 -56.48 8.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.878 HG21 ' O ' ' A' ' 31' ' ' GLN . 0.0 OUTLIER -52.28 -42.79 64.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 110.38 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLN . . . . . 0.52 ' NE2' ' HA ' ' A' ' 32' ' ' LYS . 37.1 mt-30 -64.19 -42.57 96.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' SER . . . . . 0.413 ' HB2' ' O ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -76.68 -22.72 53.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.481 ' N ' ' O ' ' A' ' 33' ' ' VAL . 0.3 OUTLIER -48.8 -35.12 13.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' GLU . . . . . 0.457 ' HG3' ' O ' ' A' ' 37' ' ' LEU . 43.5 mt-10 -161.63 74.58 0.46 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 40' ' ' ASP . 0.8 OUTLIER -70.23 -47.35 61.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ASP . . . . . 0.462 ' CG ' ' O ' ' A' ' 39' ' ' LYS . 13.7 m-20 167.34 -91.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' ASP . . . . . 0.401 ' CG ' ' H ' ' A' ' 42' ' ' ILE . 55.2 t0 -79.69 -124.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' ILE . . . . . 0.946 HD13 ' O ' ' A' ' 73' ' ' ILE . 1.1 mm -140.12 88.37 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.595 ' N ' ' HD3' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -82.28 -168.67 2.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.281 179.912 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' HIS . . . . . 1.292 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 47.8 m-70 -133.69 158.72 42.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 1.174 HD11 ' O ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -102.54 157.03 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.93 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' VAL . . . . . 0.832 HG13 ' CB ' ' A' ' 14' ' ' CYS . 0.9 OUTLIER -163.53 82.73 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.686 HD22 ' HE2' ' A' ' 77' ' ' MET . 2.4 mm? -83.36 155.16 23.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' ASN . . . . . 1.147 ' OD1' ' O ' ' A' ' 48' ' ' ASN . 32.9 p30 -176.61 103.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.86 HD22 ' C ' ' A' ' 51' ' ' ASP . 7.7 tt -103.9 123.14 46.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.83 -18.63 18.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.153 . . . . 0.0 110.264 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASP . . . . . 0.86 ' C ' HD22 ' A' ' 49' ' ' LEU . 7.7 t70 -107.43 67.7 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.613 ' HB2' HD21 ' A' ' 49' ' ' LEU . 0.4 OUTLIER -91.43 117.09 29.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' SER . . . . . . . . . . . . . 8.8 t -124.5 -90.21 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 109.976 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' PHE . . . . . 0.917 ' O ' ' HE2' ' A' ' 55' ' ' MET . 47.0 t80 -61.86 -70.81 0.17 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' MET . . . . . 0.917 ' HE2' ' O ' ' A' ' 54' ' ' PHE . 0.0 OUTLIER 41.59 90.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.916 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ASP . . . . . 0.678 ' HB2' ' CZ ' ' A' ' 54' ' ' PHE . 11.1 t0 -109.1 -156.95 0.6 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' SER . . . . . 0.694 ' HA ' ' HB2' ' A' ' 60' ' ' LEU . 3.8 p -92.66 18.7 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.018 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -76.6 -47.36 22.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.0 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' GLY . . . . . 0.449 ' O ' HD11 ' A' ' 63' ' ' ILE . . . -95.35 -9.41 57.94 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 0.0 111.031 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' LEU . . . . . 0.694 ' HB2' ' HA ' ' A' ' 57' ' ' SER . 0.2 OUTLIER -49.28 -45.58 45.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 109.333 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -76.18 -33.69 48.67 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.519 1.137 . . . . 0.0 111.042 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -62.48 -24.14 34.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 0.771 . . . . 0.0 109.291 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ILE . . . . . 0.449 HD11 ' O ' ' A' ' 59' ' ' GLY . 1.1 mt -93.42 -37.52 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -179.864 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' LEU . . . . . 0.645 HD11 ' CD1' ' A' ' 99' ' ' ILE . 0.8 OUTLIER -70.75 -41.26 72.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' GLY . . . . . 0.419 ' O ' ' HB2' ' A' ' 69' ' ' GLN . . . -65.22 -19.82 66.61 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.555 1.16 . . . . 0.0 111.022 -179.898 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . 0.626 ' O ' ' N ' ' A' ' 70' ' ' ILE . 0.3 OUTLIER -86.43 -38.0 17.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 0.782 . . . . 0.0 110.325 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' TYR . . . . . 0.728 ' CE2' ' O ' ' A' ' 98' ' ' ILE . 2.7 t80 -46.37 -43.98 16.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.033 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' LYS . . . . . 0.502 ' HD3' HD12 ' A' ' 98' ' ' ILE . 4.4 mmmt -84.58 -14.89 47.51 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.13 . . . . 0.0 109.299 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' GLN . . . . . 0.471 ' O ' HD13 ' A' ' 73' ' ' ILE . 0.8 OUTLIER -89.62 -34.4 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.143 . . . . 0.0 110.264 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' ILE . . . . . 0.956 ' HA ' HD13 ' A' ' 73' ' ' ILE . 11.1 tp -72.1 -35.91 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' LYS . . . . . 0.435 ' N ' HG21 ' A' ' 70' ' ' ILE . 0.0 OUTLIER -76.03 -19.51 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' GLN . . . . . 0.521 ' O ' ' HG3' ' A' ' 72' ' ' GLN . 0.3 OUTLIER -68.76 -17.85 64.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.956 HD13 ' HA ' ' A' ' 70' ' ' ILE . 1.2 mt -86.04 -32.56 6.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 115.03 51.46 0.44 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.56 1.163 . . . . 0.0 110.995 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' GLY . . . . . 0.602 ' O ' ' CD ' ' A' ' 76' ' ' GLU . . . -145.66 -131.53 2.32 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' GLU . . . . . 0.734 ' HG3' HD11 ' A' ' 112' ' ' LEU . 1.5 mm-40 -154.11 157.95 39.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 0.744 . . . . 0.0 110.287 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' MET . . . . . 0.701 ' SD ' ' N ' ' A' ' 78' ' ' VAL . 0.0 OUTLIER -109.4 123.18 48.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' VAL . . . . . 0.931 HG12 ' HA ' ' A' ' 110' ' ' LEU . 46.0 t -126.16 150.63 31.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' VAL . . . . . 0.807 HG12 ' CD2' ' A' ' 101' ' ' PHE . 10.4 p -160.73 133.15 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' CYS . . . . . 0.688 ' HB3' ' CD1' ' A' ' 110' ' ' LEU . 21.9 p -131.47 -165.53 1.58 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 108.339 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' ALA . . . . . 0.626 ' HB1' ' O ' ' A' ' 80' ' ' CYS . . . 77.6 46.26 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' ILE . . . . . 0.838 HD11 ' CE1' ' A' ' 101' ' ' PHE . 6.5 tp -81.39 -167.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' SER . . . . . 0.912 ' OG ' ' HD2' ' A' ' 84' ' ' PRO . 13.5 t -172.32 163.23 4.18 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 110.022 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' PRO . . . . . 0.912 ' HD2' ' OG ' ' A' ' 83' ' ' SER . 18.3 Cg_endo -75.04 -8.24 19.85 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.521 1.8 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -132.7 29.28 4.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' VAL . . . . . 0.818 ' HB ' ' HB3' ' A' ' 83' ' ' SER . 3.1 t -139.26 -36.04 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' LYS . . . . . 0.54 ' HB3' HG13 ' A' ' 82' ' ' ILE . 12.4 pttt -69.62 -7.87 42.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 109.324 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' ARG . . . . . 1.054 HH11 ' CG ' ' A' ' 88' ' ' ARG . 0.0 OUTLIER -68.45 -20.83 64.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' LEU . . . . . 0.583 ' H ' ' HD3' ' A' ' 88' ' ' ARG . 4.2 mt -66.91 -46.26 75.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.278 179.895 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' PHE . . . . . 0.651 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 23.9 m-85 -87.2 -22.09 25.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' ASP . . . . . 0.506 ' HB2' ' O ' ' A' ' 87' ' ' LYS . 0.2 OUTLIER -69.57 -32.44 71.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' MET . . . . . . . . . . . . . 13.9 ttt -84.28 -31.82 24.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 111.008 179.914 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' SER . . . . . . . . . . . . . 3.1 t -66.66 -38.98 87.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 109.999 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 79.83 5.49 89.44 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 179.891 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' LEU . . . . . 0.668 ' HG ' ' CG2' ' A' ' 98' ' ' ILE . 5.1 tp -104.63 11.71 33.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 0.717 . . . . 0.0 109.334 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' PHE . . . . . 0.651 ' CD1' ' HB3' ' A' ' 90' ' ' PHE . 0.0 OUTLIER -48.03 -33.46 8.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.7 mttt -62.26 -25.69 67.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' ILE . . . . . 0.728 ' O ' ' CE2' ' A' ' 67' ' ' TYR . 0.0 OUTLIER -86.04 -7.68 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 179.844 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' ILE . . . . . 0.693 ' HA ' ' CE1' ' A' ' 67' ' ' TYR . 10.7 mm -114.54 -14.98 10.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' ARG . . . . . 0.497 ' C ' ' O ' ' A' ' 99' ' ' ILE . 3.3 ttt85 30.16 88.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' PHE . . . . . 0.838 ' CE1' HD11 ' A' ' 82' ' ' ILE . 0.4 OUTLIER -104.99 172.41 6.8 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' GLU . . . . . 0.545 ' CB ' ' HB2' ' A' ' 106' ' ' GLN . 1.2 tm-20 -147.19 -145.55 0.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.896 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' GLN . . . . . 0.912 ' O ' ' N ' ' A' ' 105' ' ' GLU . 51.2 mt-30 -153.84 91.04 1.42 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' SER . . . . . 0.807 ' O ' ' N ' ' A' ' 107' ' ' GLN . 18.1 t 47.63 -63.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.023 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' GLU . . . . . 0.912 ' N ' ' O ' ' A' ' 103' ' ' GLN . 4.4 tt0 -33.85 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' GLN . . . . . 0.712 ' O ' ' N ' ' A' ' 110' ' ' LEU . 2.2 tt0 -65.75 -11.84 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 110.247 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' GLN . . . . . 0.807 ' N ' ' O ' ' A' ' 104' ' ' SER . 0.8 OUTLIER -34.84 -31.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.112 . . . . 0.0 110.286 179.939 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' ALA . . . . . 0.535 ' N ' ' O ' ' A' ' 106' ' ' GLN . . . -86.49 -55.54 3.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' LEU . . . . . 0.627 HD22 ' HA3' ' A' ' 113' ' ' GLY . 0.5 OUTLIER -64.78 -20.41 66.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.448 1.093 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' LEU . . . . . 0.931 ' HA ' HG12 ' A' ' 78' ' ' VAL . 0.6 OUTLIER -56.62 -38.8 72.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.291 179.956 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' THR . . . . . 0.993 ' O ' ' HB3' ' A' ' 112' ' ' LEU . 0.8 OUTLIER -54.87 -1.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 110.366 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 112' ' ' LEU . . . . . 0.993 ' HB3' ' O ' ' A' ' 111' ' ' THR . 0.0 OUTLIER 101.74 14.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.289 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 113' ' ' GLY . . . . . 0.72 ' O ' HG21 ' A' ' 114' ' ' VAL . . . 47.0 29.28 4.45 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.497 1.123 . . . . 0.0 110.977 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 114' ' ' VAL . . . . . 0.886 ' O ' HD22 ' A' ' 112' ' ' LEU . 24.4 t -157.45 82.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 0.0 109.31 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 115' ' ' ALA . . . . . 0.562 ' CB ' ' O ' ' A' ' 114' ' ' VAL . . . 158.3 87.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 116' ' ' SER . . . . . . . . . . . . . 10.6 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.968 -179.987 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.979 HD11 ' CD1' ' A' ' 17' ' ' LEU . 0.3 OUTLIER -149.59 143.58 25.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.954 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.753 ' N ' ' O ' ' A' ' 18' ' ' THR . . . -100.82 -161.1 27.73 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.742 HD13 HD23 ' A' ' 17' ' ' LEU . 0.0 OUTLIER 179.76 135.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.5 0.765 . . . . 0.0 109.324 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASP . . . . . 0.654 ' HB3' ' HB2' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -144.45 150.66 38.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' MET . . . . . 0.587 ' HA ' ' O ' ' A' ' 14' ' ' CYS . 15.0 mtm -140.3 136.51 33.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASN . . . . . 1.076 ' O ' ' HA ' ' A' ' 13' ' ' LEU . 0.5 OUTLIER -141.5 159.85 41.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.581 ' C ' ' HG2' ' A' ' 9' ' ' LYS . 0.5 OUTLIER -128.02 140.94 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.717 ' C ' ' H ' ' A' ' 11' ' ' SER . 0.0 OUTLIER -147.59 104.16 3.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' GLU . . . . . 0.533 ' O ' ' OG ' ' A' ' 11' ' ' SER . 4.3 tt0 64.5 -27.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' SER . . . . . 0.717 ' H ' ' C ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 162.48 -5.47 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 179.933 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . 0.706 HG12 ' O ' ' A' ' 9' ' ' LYS . 7.9 p -93.07 120.35 42.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 1.292 ' CD1' ' O ' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -96.96 102.34 14.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' CYS . . . . . 0.781 ' O ' HD12 ' A' ' 15' ' ' ILE . 0.8 OUTLIER -71.32 134.74 46.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ILE . . . . . 0.781 HD12 ' O ' ' A' ' 14' ' ' CYS . 1.4 mp -120.44 101.67 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.94 ' HG3' ' OD1' ' A' ' 48' ' ' ASN . 0.0 OUTLIER -88.81 104.15 16.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.979 ' CD1' HD11 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -100.75 128.56 46.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.753 ' O ' ' N ' ' A' ' 3' ' ' GLY . 1.0 OUTLIER -132.33 113.32 13.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.414 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . 0.678 ' HA3' ' HA ' ' A' ' 2' ' ' LEU . . . 156.91 -119.03 0.87 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLU . . . . . 0.553 ' O ' HD13 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -123.01 159.81 27.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.479 0.752 . . . . 0.0 110.343 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.799 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -117.84 87.6 2.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.355 179.938 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 1.034 ' OD1' HG23 ' A' ' 25' ' ' THR . 0.0 OUTLIER -141.25 169.33 17.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' HIS . . . . . 0.767 ' NE2' ' CD2' ' A' ' 24' ' ' HIS . 2.0 p80 -46.8 -20.83 0.15 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 0.0 109.59 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.767 ' CD2' ' NE2' ' A' ' 23' ' ' HIS . 55.1 m-70 -80.14 -52.25 7.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.599 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' THR . . . . . 1.034 HG23 ' OD1' ' A' ' 22' ' ' ASP . 2.6 p -78.7 -27.9 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 110.406 -179.916 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.87 -22.62 65.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLU . . . . . 0.493 ' O ' ' N ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -62.37 -48.14 81.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.933 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' THR . . . . . 0.923 ' O ' ' HG2' ' A' ' 31' ' ' GLN . 0.6 OUTLIER -44.39 -45.99 9.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 110.346 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.718 ' O ' HG23 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -70.81 -28.6 64.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.262 -179.944 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.828 ' CE ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -55.02 -44.31 74.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLN . . . . . 0.923 ' HG2' ' O ' ' A' ' 28' ' ' THR . 17.2 pt20 -72.24 -30.93 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.343 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.709 ' HB3' HD12 ' A' ' 29' ' ' LEU . 43.2 tptt -67.33 -11.89 58.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' VAL . . . . . 0.718 HG23 ' O ' ' A' ' 29' ' ' LEU . 20.8 t -76.25 -56.48 8.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.513 ' CG2' ' O ' ' A' ' 31' ' ' GLN . 0.0 OUTLIER -52.28 -42.79 64.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 110.38 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLN . . . . . 0.409 ' HG3' ' O ' ' A' ' 31' ' ' GLN . 23.7 mt-30 -64.19 -42.57 96.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' SER . . . . . 0.413 ' HB2' ' O ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -76.68 -22.72 53.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.617 HD23 HG12 ' A' ' 33' ' ' VAL . 0.3 OUTLIER -48.8 -35.12 13.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' GLU . . . . . 0.457 ' HG3' ' O ' ' A' ' 37' ' ' LEU . 43.5 mt-10 -161.63 74.58 0.46 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 40' ' ' ASP . 0.8 OUTLIER -70.23 -47.35 61.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ASP . . . . . 0.462 ' CG ' ' O ' ' A' ' 39' ' ' LYS . 13.7 m-20 167.34 -91.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' ASP . . . . . 0.406 ' CG ' ' H ' ' A' ' 42' ' ' ILE . 55.2 t0 -79.69 -124.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' ILE . . . . . 0.873 HD11 ' O ' ' A' ' 73' ' ' ILE . 1.1 mm -140.12 88.37 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.595 ' N ' ' HD3' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -82.28 -168.67 2.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.281 179.912 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 44' ' ' HIS . . . . . 1.292 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 47.8 m-70 -133.69 158.72 42.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 1.154 HD13 ' O ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -102.54 157.03 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.93 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 46' ' ' VAL . . . . . 1.06 HG13 HD23 ' A' ' 110' ' ' LEU . 0.9 OUTLIER -163.53 82.73 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.538 HD23 ' HE3' ' A' ' 77' ' ' MET . 2.4 mm? -83.36 155.16 23.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' ASN . . . . . 1.147 ' O ' ' OD1' ' A' ' 48' ' ' ASN . 32.9 p30 -176.61 103.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.799 HD13 ' CD2' ' A' ' 21' ' ' LEU . 7.7 tt -103.9 123.14 46.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.83 -18.63 18.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.153 . . . . 0.0 110.264 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASP . . . . . 0.744 ' C ' HD21 ' A' ' 49' ' ' LEU . 7.7 t70 -107.43 67.7 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.671 HD13 ' N ' ' A' ' 53' ' ' SER . 0.4 OUTLIER -91.43 117.09 29.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 53' ' ' SER . . . . . 0.671 ' N ' HD13 ' A' ' 52' ' ' LEU . 8.8 t -124.5 -90.21 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 109.976 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' PHE . . . . . 0.681 ' O ' ' CE ' ' A' ' 55' ' ' MET . 47.0 t80 -61.86 -70.81 0.17 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' MET . . . . . 0.681 ' CE ' ' O ' ' A' ' 54' ' ' PHE . 0.0 OUTLIER 41.59 90.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.916 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ASP . . . . . 0.678 ' HB2' ' CZ ' ' A' ' 54' ' ' PHE . 11.1 t0 -109.1 -156.95 0.6 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' SER . . . . . 0.721 ' HA ' ' HB2' ' A' ' 60' ' ' LEU . 3.8 p -92.66 18.7 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.018 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' SER . . . . . 0.423 ' HB2' ' HA ' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -76.6 -47.36 22.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.0 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 59' ' ' GLY . . . . . 0.406 ' O ' HD12 ' A' ' 63' ' ' ILE . . . -95.35 -9.41 57.94 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 0.0 111.031 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' LEU . . . . . 0.721 ' HB2' ' HA ' ' A' ' 57' ' ' SER . 0.2 OUTLIER -49.28 -45.58 45.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 109.333 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -76.18 -33.69 48.67 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.519 1.137 . . . . 0.0 111.042 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -62.48 -24.14 34.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 0.771 . . . . 0.0 109.291 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ILE . . . . . 0.406 HD12 ' O ' ' A' ' 59' ' ' GLY . 1.1 mt -93.42 -37.52 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -179.864 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' LEU . . . . . 1.035 HD12 HD11 ' A' ' 99' ' ' ILE . 0.8 OUTLIER -70.75 -41.26 72.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' GLY . . . . . 0.419 ' O ' ' HB2' ' A' ' 69' ' ' GLN . . . -65.22 -19.82 66.61 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.555 1.16 . . . . 0.0 111.022 -179.898 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ARG . . . . . 0.704 ' NH1' HD11 ' A' ' 29' ' ' LEU . 0.3 OUTLIER -86.43 -38.0 17.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 0.782 . . . . 0.0 110.325 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 67' ' ' TYR . . . . . 0.728 ' CE2' ' O ' ' A' ' 98' ' ' ILE . 2.7 t80 -46.37 -43.98 16.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.033 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' LYS . . . . . 0.697 ' HD3' HD11 ' A' ' 98' ' ' ILE . 4.4 mmmt -84.58 -14.89 47.51 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.13 . . . . 0.0 109.299 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 69' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 66' ' ' ARG . 0.8 OUTLIER -89.62 -34.4 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.143 . . . . 0.0 110.264 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' ILE . . . . . 0.764 ' O ' HD12 ' A' ' 73' ' ' ILE . 11.1 tp -72.1 -35.91 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.03 -19.51 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' GLN . . . . . 0.521 ' O ' ' HG3' ' A' ' 72' ' ' GLN . 0.3 OUTLIER -68.76 -17.85 64.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.873 ' O ' HD11 ' A' ' 42' ' ' ILE . 1.2 mt -86.04 -32.56 6.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 115.03 51.46 0.44 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.56 1.163 . . . . 0.0 110.995 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' GLY . . . . . 0.602 ' O ' ' CD ' ' A' ' 76' ' ' GLU . . . -145.66 -131.53 2.32 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' GLU . . . . . 0.92 ' HG3' HD12 ' A' ' 112' ' ' LEU . 1.5 mm-40 -154.11 157.95 39.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 0.744 . . . . 0.0 110.287 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' MET . . . . . 0.701 ' SD ' ' N ' ' A' ' 78' ' ' VAL . 0.0 OUTLIER -109.4 123.18 48.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' VAL . . . . . 0.948 HG11 ' HA ' ' A' ' 110' ' ' LEU . 46.0 t -126.16 150.63 31.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' VAL . . . . . 0.648 HG13 ' CD2' ' A' ' 101' ' ' PHE . 10.4 p -160.73 133.15 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' CYS . . . . . 0.689 ' HB3' ' CD1' ' A' ' 110' ' ' LEU . 21.9 p -131.47 -165.53 1.58 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 108.339 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' ALA . . . . . 0.762 ' HB1' ' O ' ' A' ' 49' ' ' LEU . . . 77.6 46.26 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' ILE . . . . . 0.75 HD13 ' CD1' ' A' ' 101' ' ' PHE . 6.5 tp -81.39 -167.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 83' ' ' SER . . . . . 0.913 ' OG ' ' HD2' ' A' ' 84' ' ' PRO . 13.5 t -172.32 163.23 4.18 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 110.022 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' PRO . . . . . 0.913 ' HD2' ' OG ' ' A' ' 83' ' ' SER . 18.3 Cg_endo -75.04 -8.24 19.85 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.521 1.8 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -132.7 29.28 4.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 86' ' ' VAL . . . . . 0.817 ' HB ' ' HB3' ' A' ' 83' ' ' SER . 3.1 t -139.26 -36.04 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' LYS . . . . . 0.541 ' HB3' HG13 ' A' ' 82' ' ' ILE . 12.4 pttt -69.62 -7.87 42.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 109.324 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' ARG . . . . . 1.066 HH11 ' CG ' ' A' ' 88' ' ' ARG . 0.0 OUTLIER -68.45 -20.83 64.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 89' ' ' LEU . . . . . 0.59 ' H ' ' HD3' ' A' ' 88' ' ' ARG . 4.2 mt -66.91 -46.26 75.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.278 179.895 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' PHE . . . . . 0.65 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 23.9 m-85 -87.2 -22.09 25.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' ASP . . . . . 0.507 ' HB2' ' O ' ' A' ' 87' ' ' LYS . 0.2 OUTLIER -69.57 -32.44 71.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 92' ' ' MET . . . . . . . . . . . . . 13.9 ttt -84.28 -31.82 24.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 111.008 179.914 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 93' ' ' SER . . . . . . . . . . . . . 3.1 t -66.66 -38.98 87.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 109.999 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 79.83 5.49 89.44 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 179.891 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' LEU . . . . . 0.669 ' HG ' ' CG2' ' A' ' 98' ' ' ILE . 5.1 tp -104.63 11.71 33.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 0.717 . . . . 0.0 109.334 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' PHE . . . . . 0.65 ' CD1' ' HB3' ' A' ' 90' ' ' PHE . 0.0 OUTLIER -48.03 -33.46 8.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.7 mttt -62.26 -25.69 67.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' ILE . . . . . 0.728 ' O ' ' CE2' ' A' ' 67' ' ' TYR . 0.0 OUTLIER -86.04 -7.68 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 179.844 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 99' ' ' ILE . . . . . 1.035 HD11 HD12 ' A' ' 64' ' ' LEU . 10.7 mm -114.54 -14.98 10.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 100' ' ' ARG . . . . . 0.497 ' C ' ' O ' ' A' ' 99' ' ' ILE . 3.3 ttt85 30.16 88.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 101' ' ' PHE . . . . . 0.75 ' CD1' HD13 ' A' ' 82' ' ' ILE . 0.4 OUTLIER -104.99 172.41 6.8 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 102' ' ' GLU . . . . . 0.546 ' CB ' ' HB2' ' A' ' 106' ' ' GLN . 1.2 tm-20 -147.19 -145.55 0.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.896 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 103' ' ' GLN . . . . . 0.912 ' O ' ' N ' ' A' ' 105' ' ' GLU . 51.2 mt-30 -153.84 91.04 1.42 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 104' ' ' SER . . . . . 0.807 ' O ' ' N ' ' A' ' 107' ' ' GLN . 18.1 t 47.63 -63.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.023 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 105' ' ' GLU . . . . . 0.912 ' N ' ' O ' ' A' ' 103' ' ' GLN . 4.4 tt0 -33.85 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' GLN . . . . . 0.712 ' O ' ' N ' ' A' ' 110' ' ' LEU . 2.2 tt0 -65.75 -11.84 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 110.247 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' GLN . . . . . 0.807 ' N ' ' O ' ' A' ' 104' ' ' SER . 0.8 OUTLIER -34.84 -31.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.112 . . . . 0.0 110.286 179.939 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 108' ' ' ALA . . . . . 0.535 ' N ' ' O ' ' A' ' 106' ' ' GLN . . . -86.49 -55.54 3.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' LEU . . . . . 0.812 HD23 ' HA3' ' A' ' 113' ' ' GLY . 0.5 OUTLIER -64.78 -20.41 66.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.448 1.093 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 110' ' ' LEU . . . . . 1.06 HD23 HG13 ' A' ' 46' ' ' VAL . 0.6 OUTLIER -56.62 -38.8 72.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.291 179.956 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 111' ' ' THR . . . . . 0.993 ' O ' ' HB3' ' A' ' 112' ' ' LEU . 0.8 OUTLIER -54.87 -1.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 110.366 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 112' ' ' LEU . . . . . 0.993 ' HB3' ' O ' ' A' ' 111' ' ' THR . 0.0 OUTLIER 101.74 14.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.289 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 113' ' ' GLY . . . . . 0.812 ' HA3' HD23 ' A' ' 109' ' ' LEU . . . 47.0 29.28 4.45 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.497 1.123 . . . . 0.0 110.977 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 114' ' ' VAL . . . . . 0.729 ' O ' ' HB2' ' A' ' 115' ' ' ALA . 24.4 t -157.45 82.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 0.0 109.31 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 115' ' ' ALA . . . . . 0.729 ' HB2' ' O ' ' A' ' 114' ' ' VAL . . . 158.3 87.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 116' ' ' SER . . . . . . . . . . . . . 10.6 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.968 -179.987 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.039 -0.356 . . . . 0.0 110.039 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.979 HD11 ' CD1' ' A' ' 17' ' ' LEU . 0.3 OUTLIER -149.59 143.58 25.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 0.0 109.273 -179.954 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.753 ' N ' ' O ' ' A' ' 18' ' ' THR . . . -100.82 -161.1 27.73 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.499 1.124 . . . . 0.0 111.014 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.742 HD13 HD23 ' A' ' 17' ' ' LEU . 0.0 OUTLIER 179.76 135.08 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.5 0.765 . . . . 0.0 109.324 179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASP . . . . . 0.654 ' HB3' ' HB2' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -144.45 150.66 38.02 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.532 1.145 . . . . 0.0 109.281 -179.928 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . 0.587 ' HA ' ' O ' ' A' ' 14' ' ' CYS . 15.0 mtm -140.3 136.51 33.33 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.454 1.096 . . . . 0.0 110.973 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASN . . . . . 1.076 ' O ' ' HA ' ' A' ' 13' ' ' LEU . 0.5 OUTLIER -141.5 159.85 41.37 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 0.0 109.301 179.948 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.581 ' C ' ' HG2' ' A' ' 9' ' ' LYS . 0.5 OUTLIER -128.02 140.94 47.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.287 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.717 ' C ' ' H ' ' A' ' 11' ' ' SER . 0.0 OUTLIER -147.59 104.16 3.59 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.297 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' GLU . . . . . 0.533 ' O ' ' OG ' ' A' ' 11' ' ' SER . 4.3 tt0 64.5 -27.83 0.09 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.484 1.115 . . . . 0.0 110.296 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' SER . . . . . 0.717 ' H ' ' C ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER 162.48 -5.47 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 0.0 109.982 179.933 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . 0.706 HG12 ' O ' ' A' ' 9' ' ' LYS . 7.9 p -93.07 120.35 42.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 0.0 109.348 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 1.292 ' CD1' ' O ' ' A' ' 44' ' ' HIS . 0.0 OUTLIER -96.96 102.34 14.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.454 1.096 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' CYS . . . . . 0.781 ' O ' HD12 ' A' ' 15' ' ' ILE . 0.8 OUTLIER -71.32 134.74 46.97 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 -179.952 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ILE . . . . . 0.781 HD12 ' O ' ' A' ' 14' ' ' CYS . 1.4 mp -120.44 101.67 11.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 109.283 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.94 ' HG3' ' OD1' ' A' ' 48' ' ' ASN . 0.0 OUTLIER -88.81 104.15 16.64 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.45 1.094 . . . . 0.0 110.344 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.979 ' CD1' HD11 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -100.75 128.56 46.74 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.541 1.151 . . . . 0.0 109.317 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.753 ' O ' ' N ' ' A' ' 3' ' ' GLY . 1.0 OUTLIER -132.33 113.32 13.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 0.0 110.414 179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . 0.678 ' HA3' ' HA ' ' A' ' 2' ' ' LEU . . . 156.91 -119.03 0.87 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.458 1.099 . . . . 0.0 110.974 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLU . . . . . 0.553 ' O ' HD13 ' A' ' 2' ' ' LEU . 0.0 OUTLIER -123.01 159.81 27.61 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.479 0.752 . . . . 0.0 110.343 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.799 ' CD2' HD13 ' A' ' 49' ' ' LEU . 0.0 OUTLIER -117.84 87.6 2.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 0.0 109.355 179.938 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 1.034 ' OD1' HG23 ' A' ' 25' ' ' THR . 0.0 OUTLIER -141.25 169.33 17.81 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 0.0 109.334 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' HIS . . . . . 0.767 ' NE2' ' CD2' ' A' ' 24' ' ' HIS . 2.0 p80 -46.8 -20.83 0.15 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.434 1.084 . . . . 0.0 109.59 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.767 ' CD2' ' NE2' ' A' ' 23' ' ' HIS . 55.1 m-70 -80.14 -52.25 7.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 0.0 109.599 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' THR . . . . . 1.034 HG23 ' OD1' ' A' ' 22' ' ' ASP . 2.6 p -78.7 -27.9 45.1 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.152 . . . . 0.0 110.406 -179.916 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ALA . . . . . . . . . . . . . . . -67.87 -22.62 65.1 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLU . . . . . 0.493 ' O ' ' N ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -62.37 -48.14 81.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.514 1.134 . . . . 0.0 110.325 179.933 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' THR . . . . . 0.923 ' O ' ' HG2' ' A' ' 31' ' ' GLN . 0.6 OUTLIER -44.39 -45.99 9.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.544 1.153 . . . . 0.0 110.346 -179.932 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.718 ' O ' HG23 ' A' ' 33' ' ' VAL . 0.1 OUTLIER -70.81 -28.6 64.75 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.146 . . . . 0.0 109.262 -179.944 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.828 ' CE ' ' O ' ' A' ' 30' ' ' LYS . 0.0 OUTLIER -55.02 -44.31 74.48 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLN . . . . . 0.923 ' HG2' ' O ' ' A' ' 28' ' ' THR . 6.4 pt20 -72.24 -30.93 65.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.343 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.709 ' HB3' HD12 ' A' ' 29' ' ' LEU . 43.2 tptt -67.33 -11.89 58.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.115 . . . . 0.0 109.302 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' VAL . . . . . 0.718 HG23 ' O ' ' A' ' 29' ' ' LEU . 20.8 t -76.25 -56.48 8.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 109.274 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.513 ' CG2' ' O ' ' A' ' 31' ' ' GLN . 0.0 OUTLIER -52.28 -42.79 64.0 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.138 . . . . 0.0 110.38 179.946 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLN . . . . . 0.503 HE21 ' C ' ' A' ' 31' ' ' GLN . 37.1 mt-30 -64.19 -42.57 96.6 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 -179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' SER . . . . . 0.413 ' HB2' ' O ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -76.68 -22.72 53.59 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 109.983 -179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.617 HD23 HG12 ' A' ' 33' ' ' VAL . 0.3 OUTLIER -48.8 -35.12 13.68 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.306 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' GLU . . . . . 0.457 ' HG3' ' O ' ' A' ' 37' ' ' LEU . 43.5 mt-10 -161.63 74.58 0.46 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 110.301 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 40' ' ' ASP . 0.8 OUTLIER -70.23 -47.35 61.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.333 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ASP . . . . . 0.462 ' CG ' ' O ' ' A' ' 39' ' ' LYS . 13.7 m-20 167.34 -91.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 0.0 109.338 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' ASP . . . . . 0.406 ' CG ' ' H ' ' A' ' 42' ' ' ILE . 55.2 t0 -79.69 -124.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 109.336 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' ILE . . . . . 0.873 HD11 ' O ' ' A' ' 73' ' ' ILE . 1.1 mm -140.12 88.37 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.537 1.148 . . . . 0.0 109.293 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.595 ' N ' ' HD3' ' A' ' 43' ' ' ARG . 0.0 OUTLIER -82.28 -168.67 2.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 0.0 110.281 179.912 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' HIS . . . . . 1.292 ' O ' ' CD1' ' A' ' 13' ' ' LEU . 47.8 m-70 -133.69 158.72 42.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 109.6 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 1.154 HD13 ' O ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -102.54 157.03 4.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.93 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' VAL . . . . . 1.06 HG13 HD23 ' A' ' 110' ' ' LEU . 0.9 OUTLIER -163.53 82.73 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 109.336 179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.538 HD23 ' HE3' ' A' ' 77' ' ' MET . 2.4 mm? -83.36 155.16 23.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.474 1.109 . . . . 0.0 109.27 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' ASN . . . . . 1.147 ' OD1' ' O ' ' A' ' 48' ' ' ASN . 32.9 p30 -176.61 103.73 0.06 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.477 1.111 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.799 HD13 ' CD2' ' A' ' 21' ' ' LEU . 7.7 tt -103.9 123.14 46.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.83 -18.63 18.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.546 1.153 . . . . 0.0 110.264 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASP . . . . . 0.744 ' C ' HD21 ' A' ' 49' ' ' LEU . 7.7 t70 -107.43 67.7 0.7 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 1.121 . . . . 0.0 109.308 -179.928 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.671 HD13 ' N ' ' A' ' 53' ' ' SER . 0.4 OUTLIER -91.43 117.09 29.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.295 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' SER . . . . . 0.671 ' N ' HD13 ' A' ' 52' ' ' LEU . 8.8 t -124.5 -90.21 0.57 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 109.976 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' PHE . . . . . 0.681 ' O ' ' CE ' ' A' ' 55' ' ' MET . 47.0 t80 -61.86 -70.81 0.17 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 0.0 111.018 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' MET . . . . . 0.681 ' CE ' ' O ' ' A' ' 54' ' ' PHE . 0.0 OUTLIER 41.59 90.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.999 -179.916 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ASP . . . . . 0.678 ' HB2' ' CZ ' ' A' ' 54' ' ' PHE . 11.1 t0 -109.1 -156.95 0.6 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' SER . . . . . 0.721 ' HA ' ' HB2' ' A' ' 60' ' ' LEU . 3.8 p -92.66 18.7 8.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.018 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' SER . . . . . 0.423 ' HB2' ' HA ' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -76.6 -47.36 22.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.511 1.132 . . . . 0.0 110.0 -179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' GLY . . . . . 0.406 ' O ' HD12 ' A' ' 63' ' ' ILE . . . -95.35 -9.41 57.94 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.471 1.107 . . . . 0.0 111.031 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' LEU . . . . . 0.721 ' HB2' ' HA ' ' A' ' 57' ' ' SER . 0.2 OUTLIER -49.28 -45.58 45.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.517 0.775 . . . . 0.0 109.333 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLY . . . . . . . . . . . . . . . -76.18 -33.69 48.67 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.519 1.137 . . . . 0.0 111.042 179.92 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' VAL . . . . . . . . . . . . . 0.4 OUTLIER -62.48 -24.14 34.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.511 0.771 . . . . 0.0 109.291 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ILE . . . . . 0.406 HD12 ' O ' ' A' ' 59' ' ' GLY . 1.1 mt -93.42 -37.52 8.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.504 1.127 . . . . 0.0 109.261 -179.864 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' LEU . . . . . 1.035 HD12 HD11 ' A' ' 99' ' ' ILE . 0.8 OUTLIER -70.75 -41.26 72.03 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.296 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' GLY . . . . . 0.419 ' O ' ' HB2' ' A' ' 69' ' ' GLN . . . -65.22 -19.82 66.61 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.555 1.16 . . . . 0.0 111.022 -179.898 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . 0.704 ' NH1' HD11 ' A' ' 29' ' ' LEU . 0.3 OUTLIER -86.43 -38.0 17.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 0.782 . . . . 0.0 110.325 179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' TYR . . . . . 0.728 ' CE2' ' O ' ' A' ' 98' ' ' ILE . 2.7 t80 -46.37 -43.98 16.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.532 1.145 . . . . 0.0 111.033 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' LYS . . . . . 0.697 ' HD3' HD11 ' A' ' 98' ' ' ILE . 4.4 mmmt -84.58 -14.89 47.51 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.13 . . . . 0.0 109.299 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 66' ' ' ARG . 0.8 OUTLIER -89.62 -34.4 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.53 1.143 . . . . 0.0 110.264 179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' ILE . . . . . 0.764 ' O ' HD12 ' A' ' 73' ' ' ILE . 11.1 tp -72.1 -35.91 54.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.03 -19.51 58.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 109.292 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' GLN . . . . . 0.521 ' O ' ' HG3' ' A' ' 72' ' ' GLN . 0.3 OUTLIER -68.76 -17.85 64.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.873 ' O ' HD11 ' A' ' 42' ' ' ILE . 1.2 mt -86.04 -32.56 6.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' GLY . . . . . . . . . . . . . . . 115.03 51.46 0.44 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.56 1.163 . . . . 0.0 110.995 179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' GLY . . . . . 0.602 ' O ' ' CD ' ' A' ' 76' ' ' GLU . . . -145.66 -131.53 2.32 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' GLU . . . . . 0.92 ' HG3' HD12 ' A' ' 112' ' ' LEU . 1.5 mm-40 -154.11 157.95 39.71 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.465 0.744 . . . . 0.0 110.287 179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' MET . . . . . 0.701 ' SD ' ' N ' ' A' ' 78' ' ' VAL . 0.0 OUTLIER -109.4 123.18 48.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 0.0 111.009 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' VAL . . . . . 0.948 HG11 ' HA ' ' A' ' 110' ' ' LEU . 46.0 t -126.16 150.63 31.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 109.275 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' VAL . . . . . 0.648 HG13 ' CD2' ' A' ' 101' ' ' PHE . 10.4 p -160.73 133.15 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.298 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' CYS . . . . . 0.689 ' HB3' ' CD1' ' A' ' 110' ' ' LEU . 21.9 p -131.47 -165.53 1.58 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 0.0 108.339 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' ALA . . . . . 0.762 ' HB1' ' O ' ' A' ' 49' ' ' LEU . . . 77.6 46.26 0.07 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.125 . . . . 0.0 109.292 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' ILE . . . . . 0.75 HG13 ' H ' ' A' ' 83' ' ' SER . 6.5 tp -81.39 -167.5 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.903 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' SER . . . . . 0.913 ' OG ' ' HD2' ' A' ' 84' ' ' PRO . 13.5 t -172.32 163.23 4.18 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 0.0 110.022 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' PRO . . . . . 0.913 ' HD2' ' OG ' ' A' ' 83' ' ' SER . 18.3 Cg_endo -75.04 -8.24 19.85 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.521 1.8 . . . . 0.0 110.979 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ALA . . . . . . . . . . . . . . . -132.7 29.28 4.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.561 1.163 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' VAL . . . . . 0.817 ' HB ' ' HB3' ' A' ' 83' ' ' SER . 3.1 t -139.26 -36.04 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' LYS . . . . . 0.541 ' HB3' HG13 ' A' ' 82' ' ' ILE . 12.4 pttt -69.62 -7.87 42.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.433 1.083 . . . . 0.0 109.324 179.935 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' ARG . . . . . 1.066 HH11 ' CG ' ' A' ' 88' ' ' ARG . 0.0 OUTLIER -68.45 -20.83 64.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 110.344 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' LEU . . . . . 0.59 ' H ' ' HD3' ' A' ' 88' ' ' ARG . 4.2 mt -66.91 -46.26 75.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 0.0 109.278 179.895 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' PHE . . . . . 0.65 ' HB3' ' CD1' ' A' ' 96' ' ' PHE . 23.9 m-85 -87.2 -22.09 25.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.489 1.118 . . . . 0.0 110.998 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' ASP . . . . . 0.507 ' HB2' ' O ' ' A' ' 87' ' ' LYS . 0.2 OUTLIER -69.57 -32.44 71.21 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 109.325 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' MET . . . . . . . . . . . . . 13.9 ttt -84.28 -31.82 24.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 111.008 179.914 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' SER . . . . . . . . . . . . . 3.1 t -66.66 -38.98 87.96 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.101 . . . . 0.0 109.999 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' GLY . . . . . . . . . . . . . . . 79.83 5.49 89.44 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.447 1.092 . . . . 0.0 111.006 179.891 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' LEU . . . . . 0.669 ' HG ' ' CG2' ' A' ' 98' ' ' ILE . 5.1 tp -104.63 11.71 33.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.419 0.717 . . . . 0.0 109.334 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' PHE . . . . . 0.65 ' CD1' ' HB3' ' A' ' 90' ' ' PHE . 0.0 OUTLIER -48.03 -33.46 8.03 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 0.0 110.996 179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' LYS . . . . . . . . . . . . . 22.7 mttt -62.26 -25.69 67.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.144 . . . . 0.0 109.287 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' ILE . . . . . 0.728 ' O ' ' CE2' ' A' ' 67' ' ' TYR . 0.0 OUTLIER -86.04 -7.68 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.307 179.844 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' ILE . . . . . 1.035 HD11 HD12 ' A' ' 64' ' ' LEU . 10.7 mm -114.54 -14.98 10.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.505 1.128 . . . . 0.0 109.287 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' ARG . . . . . 0.497 ' C ' ' O ' ' A' ' 99' ' ' ILE . 3.3 ttt85 30.16 88.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.33 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' PHE . . . . . 0.75 ' CD1' HD13 ' A' ' 82' ' ' ILE . 0.4 OUTLIER -104.99 172.41 6.8 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' GLU . . . . . 0.546 ' CB ' ' HB2' ' A' ' 106' ' ' GLN . 1.2 tm-20 -147.19 -145.55 0.17 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.293 -179.896 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' GLN . . . . . 0.912 ' O ' ' N ' ' A' ' 105' ' ' GLU . 51.2 mt-30 -153.84 91.04 1.42 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.493 1.12 . . . . 0.0 110.308 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' SER . . . . . 0.807 ' O ' ' N ' ' A' ' 107' ' ' GLN . 18.1 t 47.63 -63.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.444 1.09 . . . . 0.0 110.023 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' GLU . . . . . 0.912 ' N ' ' O ' ' A' ' 103' ' ' GLN . 4.4 tt0 -33.85 -31.85 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' GLN . . . . . 0.712 ' O ' ' N ' ' A' ' 110' ' ' LEU . 2.2 tt0 -65.75 -11.84 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 110.247 -179.927 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' GLN . . . . . 0.807 ' N ' ' O ' ' A' ' 104' ' ' SER . 0.8 OUTLIER -34.84 -31.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.478 1.112 . . . . 0.0 110.286 179.939 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' ALA . . . . . 0.535 ' N ' ' O ' ' A' ' 106' ' ' GLN . . . -86.49 -55.54 3.84 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.468 1.105 . . . . 0.0 109.281 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' LEU . . . . . 0.812 HD23 ' HA3' ' A' ' 113' ' ' GLY . 0.5 OUTLIER -64.78 -20.41 66.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.448 1.093 . . . . 0.0 109.291 179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' LEU . . . . . 1.06 HD23 HG13 ' A' ' 46' ' ' VAL . 0.6 OUTLIER -56.62 -38.8 72.59 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.291 179.956 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' THR . . . . . 0.993 ' O ' ' HB3' ' A' ' 112' ' ' LEU . 0.8 OUTLIER -54.87 -1.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.095 . . . . 0.0 110.366 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 112' ' ' LEU . . . . . 0.993 ' HB3' ' O ' ' A' ' 111' ' ' THR . 0.0 OUTLIER 101.74 14.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.289 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 113' ' ' GLY . . . . . 0.812 ' HA3' HD23 ' A' ' 109' ' ' LEU . . . 47.0 29.28 4.45 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.497 1.123 . . . . 0.0 110.977 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 114' ' ' VAL . . . . . 0.729 ' O ' ' HB2' ' A' ' 115' ' ' ALA . 24.4 t -157.45 82.45 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.443 0.731 . . . . 0.0 109.31 179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 115' ' ' ALA . . . . . 0.729 ' HB2' ' O ' ' A' ' 114' ' ' VAL . . . 158.3 87.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 0.0 109.294 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 116' ' ' SER . . . . . . . . . . . . . 10.6 t . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.501 1.126 . . . . 0.0 109.968 -179.987 . . . . . . . . 0 0 . 1 stop_ save_