data_1hqb_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 1hqb _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 ' 2' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -40.79 116.06 0.66 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.478 1.111 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -101.64 -11.87 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.08 -11.86 60.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ILE . . . . . 0.587 HG12 ' CD2' ' A' ' 53' ' ' PHE . 1.2 mt -91.27 -52.26 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -36.06 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -74.47 -56.26 5.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -53.1 -47.4 60.68 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.055 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.572 HG23 ' CZ ' ' A' ' 53' ' ' PHE . 2.3 t -55.96 -48.75 78.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 0.0 109.283 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD2' ' HA ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -66.13 -45.42 81.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.347 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 7.7 t0 -56.17 -37.78 70.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.64 -21.65 17.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.6 -56.6 4.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -56.5 -37.09 69.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -69.34 -35.97 76.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LEU . . . . . 0.512 ' CD1' ' CB ' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -58.79 -56.74 18.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' THR . . . . . . . . . . . . . 23.8 p -69.89 -40.72 75.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 110.423 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.76 9.62 57.28 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.63 159.5 39.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 0.757 . . . . 0.0 109.955 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.95 37.25 0.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 1.082 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.454 ' HB3' ' CD2' ' A' ' 29' ' ' LEU . 0.4 OUTLIER -89.04 -43.75 10.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.407 ' CG2' ' HG3' ' A' ' 70' ' ' PRO . 10.0 p -79.84 -21.38 12.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.47 ' HA ' ' CD2' ' A' ' 11' ' ' LEU . 12.6 tmtt? -57.89 -22.6 49.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 0.507 ' C ' ' CD ' ' A' ' 25' ' ' LYS . 3.9 tptt -111.63 -75.24 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -46.85 129.46 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.418 1.074 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 5.1 mt -106.14 23.48 13.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.49 33.97 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.454 ' CD2' ' HB3' ' A' ' 22' ' ' ASP . 13.6 tp -86.82 99.49 11.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' ASN . . . . . 0.471 ' O ' ' CB ' ' A' ' 34' ' ' THR . 2.8 m120 -44.34 111.72 0.33 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mt -71.07 -7.16 44.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 7.7 m-85 -111.8 -50.77 2.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 111.004 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -66.53 -13.87 61.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.471 ' CB ' ' O ' ' A' ' 30' ' ' ASN . 56.8 m -95.58 -14.92 23.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 75.03 6.51 79.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . . . . . . . . . 23.0 mt -67.95 -30.24 69.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 0.756 . . . . 0.0 109.331 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LEU . . . . . 0.425 ' CD1' HD21 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -114.35 160.21 19.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.0 -60.98 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -179.42 -53.16 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.19 -31.4 68.98 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.973 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -59.39 -50.77 64.23 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.465 1.103 . . . . 0.0 111.035 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' THR . . . . . 0.531 HG21 ' CE2' ' A' ' 62' ' ' PHE . 0.4 OUTLIER -58.75 -37.08 75.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 0.773 . . . . 0.0 110.416 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 89.3 t -61.18 -50.02 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' LEU . 15.2 tt0 -61.39 -56.66 17.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' LEU . . . . . 0.512 ' CB ' ' CD1' ' A' ' 17' ' ' LEU . 0.2 OUTLIER -46.32 -38.18 8.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LEU . . . . . . . . . . . . . 2.1 mt -62.52 -39.45 93.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER -61.72 -33.71 74.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 179.947 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -83.67 -25.24 30.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' LEU . . . . . 0.462 HD21 ' CE1' ' A' ' 53' ' ' PHE . 9.1 mt -84.85 -8.99 58.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -110.32 14.19 22.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.04 -58.79 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 109.992 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.503 ' HB2' ' CE1' ' A' ' 53' ' ' PHE . 6.6 mm100 -80.32 -25.92 39.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' PHE . . . . . 0.587 ' CD2' HG12 ' A' ' 6' ' ' ILE . 2.1 m-85 -117.51 -18.44 9.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . 52.52 44.93 59.6 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.51 1.131 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' VAL . . . . . 0.471 HG22 ' CB ' ' A' ' 80' ' ' ALA . 0.5 OUTLIER -69.27 164.35 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -133.8 57.4 1.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ALA . . . . . 0.43 ' HB2' ' CZ2' ' A' ' 67' ' ' TRP . . . -87.41 153.96 53.72 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.11 27.79 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.492 1.785 . . . . 0.0 111.005 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' VAL . . . . . 0.439 ' O ' ' C ' ' A' ' 60' ' ' SER . 4.6 t -136.7 -45.55 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' SER . . . . . 0.439 ' C ' ' O ' ' A' ' 59' ' ' VAL . 0.7 OUTLIER -36.1 -35.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 59' ' ' VAL . 0.8 OUTLIER 178.39 66.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' PHE . . . . . 0.531 ' CE2' HG21 ' A' ' 42' ' ' THR . 4.0 p90 -66.54 178.36 1.29 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ASP . . . . . 0.518 ' O ' ' N ' ' A' ' 66' ' ' GLU . 8.9 m-20 -88.89 82.8 6.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' ARG . . . . . 0.456 ' O ' ' N ' ' A' ' 68' ' ' ASP . 0.0 OUTLIER -42.98 -27.79 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.276 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' LYS . . . . . 0.41 ' O ' ' CD ' ' A' ' 72' ' ' LYS . 3.4 ttmt -59.7 -35.57 74.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' GLU . . . . . 0.518 ' N ' ' O ' ' A' ' 63' ' ' ASP . 21.2 tt0 -86.07 -25.45 25.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.309 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' TRP . . . . . 0.572 ' CZ2' ' HG2' ' A' ' 76' ' ' LYS . 28.2 m95 -105.18 24.22 12.39 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 64' ' ' ARG . 0.3 OUTLIER -97.26 -34.63 11.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.07 162.49 25.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' PRO . . . . . 0.407 ' HG3' ' CG2' ' A' ' 23' ' ' VAL . 18.2 Cg_endo -75.06 -34.23 3.93 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.478 1.778 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -68.49 -48.61 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' LYS . . . . . 0.41 ' CD ' ' O ' ' A' ' 65' ' ' LYS . 22.2 mttm -56.14 -34.41 66.1 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.542 1.152 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' ILE . . . . . 0.47 ' CG1' ' HA ' ' A' ' 67' ' ' TRP . 35.3 mt -77.94 -52.85 15.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 2.2 mt -48.07 -27.72 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.52 -36.27 22.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' LYS . . . . . 0.572 ' HG2' ' CZ2' ' A' ' 67' ' ' TRP . 11.3 tptt -66.92 -25.87 66.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' VAL . . . . . . . . . . . . . 59.0 t -80.53 -33.83 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.305 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -78.09 -27.72 48.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.272 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -90.88 22.39 3.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' ALA . . . . . 0.471 ' CB ' HG22 ' A' ' 55' ' ' VAL . . . -122.05 -44.09 2.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 54.3 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.273 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -40.79 116.06 0.66 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.478 1.111 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -101.64 -11.87 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.08 -11.86 60.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ILE . . . . . 0.586 HG12 ' CD2' ' A' ' 53' ' ' PHE . 1.2 mt -91.27 -52.26 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -36.06 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -74.47 -56.26 5.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -53.1 -47.4 60.68 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.055 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.979 HG23 ' CE2' ' A' ' 53' ' ' PHE . 2.3 t -55.96 -48.75 78.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 0.0 109.283 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD2' ' HA ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -66.13 -45.42 81.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.347 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 7.7 t0 -56.17 -37.78 70.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.64 -21.65 17.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.596 HD23 ' HB3' ' A' ' 70' ' ' PRO . 0.2 OUTLIER -74.6 -56.6 4.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -56.5 -37.09 69.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -69.34 -35.97 76.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LEU . . . . . 0.941 HD11 ' HB3' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -58.79 -56.74 18.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' THR . . . . . 0.539 ' HB ' HD22 ' A' ' 36' ' ' LEU . 23.8 p -69.89 -40.72 75.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 110.423 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.76 9.62 57.28 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.63 159.5 39.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 0.757 . . . . 0.0 109.955 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.95 37.25 0.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 1.082 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.492 ' HB3' HD22 ' A' ' 29' ' ' LEU . 0.4 OUTLIER -89.04 -43.75 10.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.754 HG23 ' HG3' ' A' ' 70' ' ' PRO . 10.0 p -79.84 -21.38 12.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 11' ' ' LEU . 12.6 tmtt? -57.89 -22.6 49.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 0.507 ' C ' ' CD ' ' A' ' 25' ' ' LYS . 3.9 tptt -111.63 -75.24 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -46.85 129.46 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.418 1.074 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 5.1 mt -106.14 23.48 13.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.49 33.97 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.492 HD22 ' HB3' ' A' ' 22' ' ' ASP . 13.6 tp -86.82 99.49 11.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' ASN . . . . . 0.471 ' O ' ' CB ' ' A' ' 34' ' ' THR . 2.8 m120 -44.34 111.72 0.33 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mt -71.07 -7.16 44.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 7.7 m-85 -111.8 -50.77 2.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 111.004 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -66.53 -13.87 61.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.471 ' CB ' ' O ' ' A' ' 30' ' ' ASN . 56.8 m -95.58 -14.92 23.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 75.03 6.51 79.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.539 HD22 ' HB ' ' A' ' 18' ' ' THR . 23.0 mt -67.95 -30.24 69.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 0.756 . . . . 0.0 109.331 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LEU . . . . . 0.532 HD11 HD22 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -114.35 160.21 19.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.0 -60.98 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -179.42 -53.16 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.19 -31.4 68.98 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.973 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -59.39 -50.77 64.23 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.465 1.103 . . . . 0.0 111.035 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.768 ' HA ' HD23 ' A' ' 45' ' ' LEU . 0.4 OUTLIER -58.75 -37.08 75.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 0.773 . . . . 0.0 110.416 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 89.3 t -61.18 -50.02 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' LEU . 15.2 tt0 -61.39 -56.66 17.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' LEU . . . . . 0.941 ' HB3' HD11 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -46.32 -38.18 8.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LEU . . . . . 0.538 HD21 ' HB3' ' A' ' 57' ' ' ALA . 2.1 mt -62.52 -39.45 93.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 47' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER -61.72 -33.71 74.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 179.947 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -83.67 -25.24 30.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 49' ' ' LEU . . . . . 0.757 HD21 HG22 ' A' ' 10' ' ' VAL . 9.1 mt -84.85 -8.99 58.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -110.32 14.19 22.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.04 -58.79 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 109.992 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.503 ' HB2' ' CE1' ' A' ' 53' ' ' PHE . 6.6 mm100 -80.32 -25.92 39.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' PHE . . . . . 0.979 ' CE2' HG23 ' A' ' 10' ' ' VAL . 2.1 m-85 -117.51 -18.44 9.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . 52.52 44.93 59.6 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.51 1.131 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' VAL . . . . . 0.711 HG23 ' CB ' ' A' ' 80' ' ' ALA . 0.5 OUTLIER -69.27 164.35 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 56' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -133.8 57.4 1.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ALA . . . . . 0.538 ' HB3' HD21 ' A' ' 46' ' ' LEU . . . -87.41 153.96 53.72 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.11 27.79 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.492 1.785 . . . . 0.0 111.005 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 59' ' ' VAL . . . . . 0.439 ' O ' ' C ' ' A' ' 60' ' ' SER . 4.6 t -136.7 -45.55 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' SER . . . . . 0.439 ' C ' ' O ' ' A' ' 59' ' ' VAL . 0.7 OUTLIER -36.1 -35.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 59' ' ' VAL . 0.8 OUTLIER 178.39 66.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' PHE . . . . . 0.514 ' CE2' HG21 ' A' ' 42' ' ' THR . 4.0 p90 -66.54 178.36 1.29 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ASP . . . . . 0.518 ' O ' ' N ' ' A' ' 66' ' ' GLU . 8.9 m-20 -88.89 82.8 6.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' ARG . . . . . 0.456 ' O ' ' N ' ' A' ' 68' ' ' ASP . 0.0 OUTLIER -42.98 -27.79 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.276 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' LYS . . . . . 0.41 ' O ' ' CD ' ' A' ' 72' ' ' LYS . 3.4 ttmt -59.7 -35.57 74.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 66' ' ' GLU . . . . . 0.518 ' N ' ' O ' ' A' ' 63' ' ' ASP . 21.2 tt0 -86.07 -25.45 25.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.309 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' TRP . . . . . 0.572 ' CZ2' ' HG2' ' A' ' 76' ' ' LYS . 28.2 m95 -105.18 24.22 12.39 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 64' ' ' ARG . 0.3 OUTLIER -97.26 -34.63 11.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.07 162.49 25.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 70' ' ' PRO . . . . . 0.754 ' HG3' HG23 ' A' ' 23' ' ' VAL . 18.2 Cg_endo -75.06 -34.23 3.93 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.478 1.778 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -68.49 -48.61 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 72' ' ' LYS . . . . . 0.41 ' CD ' ' O ' ' A' ' 65' ' ' LYS . 22.2 mttm -56.14 -34.41 66.1 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.542 1.152 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 73' ' ' ILE . . . . . 0.474 ' CG1' ' HA ' ' A' ' 67' ' ' TRP . 35.3 mt -77.94 -52.85 15.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 2.2 mt -48.07 -27.72 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.52 -36.27 22.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 76' ' ' LYS . . . . . 0.572 ' HG2' ' CZ2' ' A' ' 67' ' ' TRP . 11.3 tptt -66.92 -25.87 66.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' VAL . . . . . 0.469 HG23 ' O ' ' A' ' 73' ' ' ILE . 59.0 t -80.53 -33.83 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -78.09 -27.72 48.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.272 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 79' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -90.88 22.39 3.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' ALA . . . . . 0.711 ' CB ' HG23 ' A' ' 55' ' ' VAL . . . -122.05 -44.09 2.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 54.3 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.273 179.986 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -40.79 116.06 0.66 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.478 1.111 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -101.64 -11.87 18.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.318 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -73.08 -11.86 60.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ILE . . . . . 0.586 HG12 ' CD2' ' A' ' 53' ' ' PHE . 1.2 mt -91.27 -52.26 10.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 0.0 109.315 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.57 -36.06 75.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ASN . . . . . . . . . . . . . 8.5 t-20 -74.47 -56.26 5.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.268 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -53.1 -47.4 60.68 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.508 1.13 . . . . 0.0 111.055 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.979 HG23 ' CE2' ' A' ' 53' ' ' PHE . 2.3 t -55.96 -48.75 78.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.547 0.792 . . . . 0.0 109.283 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD2' ' HA ' ' A' ' 24' ' ' LYS . 0.3 OUTLIER -66.13 -45.42 81.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.511 1.132 . . . . 0.0 109.347 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ASP . . . . . . . . . . . . . 7.7 t0 -56.17 -37.78 70.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.543 1.152 . . . . 0.0 109.322 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -74.64 -21.65 17.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.433 1.083 . . . . 0.0 109.286 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.596 HD23 ' HB3' ' A' ' 70' ' ' PRO . 0.2 OUTLIER -74.6 -56.6 4.65 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.269 -179.957 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ALA . . . . . . . . . . . . . . . -56.5 -37.09 69.93 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.282 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -69.34 -35.97 76.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.307 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LEU . . . . . 0.941 HD11 ' HB3' ' A' ' 45' ' ' LEU . 0.1 OUTLIER -58.79 -56.74 18.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.127 . . . . 0.0 109.317 -179.972 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' THR . . . . . 0.539 ' HB ' HD22 ' A' ' 36' ' ' LEU . 23.8 p -69.89 -40.72 75.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.129 . . . . 0.0 110.423 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLY . . . . . . . . . . . . . . . 95.76 9.62 57.28 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.493 1.12 . . . . 0.0 110.977 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.63 159.5 39.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 0.757 . . . . 0.0 109.955 -179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ASP . . . . . . . . . . . . . 0.0 OUTLIER -91.95 37.25 0.97 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.432 1.082 . . . . 0.0 109.273 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.492 ' HB3' HD22 ' A' ' 29' ' ' LEU . 0.4 OUTLIER -89.04 -43.75 10.87 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 0.0 109.324 179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.754 HG23 ' HG3' ' A' ' 70' ' ' PRO . 10.0 p -79.84 -21.38 12.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.132 . . . . 0.0 109.3 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 11' ' ' LEU . 12.6 tmtt? -57.89 -22.6 49.2 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.562 1.164 . . . . 0.0 109.299 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 0.507 ' C ' ' CD ' ' A' ' 25' ' ' LYS . 3.9 tptt -111.63 -75.24 0.62 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 3.2 m-20 -46.85 129.46 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.418 1.074 . . . . 0.0 109.315 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 5.1 mt -106.14 23.48 13.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -155.49 33.97 0.37 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.34 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.492 HD22 ' HB3' ' A' ' 22' ' ' ASP . 13.6 tp -86.82 99.49 11.85 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 0.0 109.288 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' ASN . . . . . 0.471 ' O ' ' CB ' ' A' ' 34' ' ' THR . 2.8 m120 -44.34 111.72 0.33 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 109.254 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LEU . . . . . . . . . . . . . 3.2 mt -71.07 -7.16 44.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 109.337 179.936 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' PHE . . . . . . . . . . . . . 7.7 m-85 -111.8 -50.77 2.9 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.112 . . . . 0.0 111.004 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLU . . . . . . . . . . . . . 2.7 tt0 -66.53 -13.87 61.54 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.5 1.125 . . . . 0.0 110.3 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.471 ' CB ' ' O ' ' A' ' 30' ' ' ASN . 56.8 m -95.58 -14.92 23.18 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.426 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' GLY . . . . . . . . . . . . . . . 75.03 6.51 79.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.457 1.098 . . . . 0.0 110.996 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.539 HD22 ' HB ' ' A' ' 18' ' ' THR . 23.0 mt -67.95 -30.24 69.49 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 0.756 . . . . 0.0 109.331 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LEU . . . . . 0.532 HD11 HD22 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -114.35 160.21 19.37 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.297 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.0 -60.98 1.01 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 0.0 109.308 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' SER . . . . . . . . . . . . . 1.6 t -179.42 -53.16 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -59.19 -31.4 68.98 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.45 1.094 . . . . 0.0 110.973 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' GLY . . . . . . . . . . . . . . . -59.39 -50.77 64.23 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.465 1.103 . . . . 0.0 111.035 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.768 ' HA ' HD23 ' A' ' 45' ' ' LEU . 0.4 OUTLIER -58.75 -37.08 75.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.514 0.773 . . . . 0.0 110.416 179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' VAL . . . . . . . . . . . . . 89.3 t -61.18 -50.02 82.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.098 . . . . 0.0 109.335 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 47' ' ' LEU . 15.2 tt0 -61.39 -56.66 17.81 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.54 1.15 . . . . 0.0 110.311 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' LEU . . . . . 0.941 ' HB3' HD11 ' A' ' 17' ' ' LEU . 0.2 OUTLIER -46.32 -38.18 8.38 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 109.311 179.955 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LEU . . . . . 0.538 HD21 ' HB3' ' A' ' 57' ' ' ALA . 2.1 mt -62.52 -39.45 93.57 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' LEU . . . . . 0.451 ' N ' ' O ' ' A' ' 44' ' ' GLN . 0.2 OUTLIER -61.72 -33.71 74.52 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.114 . . . . 0.0 109.332 179.947 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -83.67 -25.24 30.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.336 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' LEU . . . . . 0.757 HD21 HG22 ' A' ' 10' ' ' VAL . 9.1 mt -84.85 -8.99 58.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 0.0 109.324 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 41.9 tt0 -110.32 14.19 22.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.04 -58.79 1.54 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.496 1.123 . . . . 0.0 109.992 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.503 ' HB2' ' CE1' ' A' ' 53' ' ' PHE . 6.6 mm100 -80.32 -25.92 39.06 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.132 . . . . 0.0 110.282 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' PHE . . . . . 0.979 ' CE2' HG23 ' A' ' 10' ' ' VAL . 2.1 m-85 -117.51 -18.44 9.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.125 . . . . 0.0 111.003 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' GLY . . . . . . . . . . . . . . . 52.52 44.93 59.6 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.51 1.131 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' VAL . . . . . 0.711 HG23 ' CB ' ' A' ' 80' ' ' ALA . 0.5 OUTLIER -69.27 164.35 2.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.483 0.755 . . . . 0.0 109.338 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -133.8 57.4 1.81 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 0.0 109.289 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ALA . . . . . 0.538 ' HB3' HD21 ' A' ' 46' ' ' LEU . . . -87.41 153.96 53.72 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.526 1.141 . . . . 0.0 109.284 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 167.11 27.79 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.492 1.785 . . . . 0.0 111.005 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' VAL . . . . . 0.439 ' O ' ' C ' ' A' ' 60' ' ' SER . 4.6 t -136.7 -45.55 0.43 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.269 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' SER . . . . . 0.439 ' C ' ' O ' ' A' ' 59' ' ' VAL . 0.7 OUTLIER -36.1 -35.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.474 1.109 . . . . 0.0 110.02 -179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' GLU . . . . . 0.427 ' N ' ' O ' ' A' ' 59' ' ' VAL . 0.8 OUTLIER 178.39 66.9 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.478 1.111 . . . . 0.0 110.322 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' PHE . . . . . 0.514 ' CE2' HG21 ' A' ' 42' ' ' THR . 4.0 p90 -66.54 178.36 1.29 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.117 . . . . 0.0 110.978 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ASP . . . . . 0.518 ' O ' ' N ' ' A' ' 66' ' ' GLU . 8.9 m-20 -88.89 82.8 6.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' ARG . . . . . 0.456 ' O ' ' N ' ' A' ' 68' ' ' ASP . 0.0 OUTLIER -42.98 -27.79 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.47 1.106 . . . . 0.0 110.276 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' LYS . . . . . 0.41 ' O ' ' CD ' ' A' ' 72' ' ' LYS . 3.4 ttmt -59.7 -35.57 74.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' GLU . . . . . 0.518 ' N ' ' O ' ' A' ' 63' ' ' ASP . 21.2 tt0 -86.07 -25.45 25.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 110.309 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' TRP . . . . . 0.572 ' CZ2' ' HG2' ' A' ' 76' ' ' LYS . 28.2 m95 -105.18 24.22 12.39 Favored 'General case' 0 C--N 1.325 -0.496 0 N-CA-C 107.999 -1.111 . . . . 0.0 107.999 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' ASP . . . . . 0.456 ' N ' ' O ' ' A' ' 64' ' ' ARG . 0.3 OUTLIER -97.26 -34.63 11.02 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.118 . . . . 0.0 109.272 -179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' THR . . . . . . . . . . . . . 0.8 OUTLIER -116.07 162.49 25.65 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 0.0 110.441 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' PRO . . . . . 0.754 ' HG3' HG23 ' A' ' 23' ' ' VAL . 18.2 Cg_endo -75.06 -34.23 3.93 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.478 1.778 . . . . 0.0 110.964 -179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' ASN . . . . . . . . . . . . . 1.4 m-20 -68.49 -48.61 63.97 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 109.296 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' LYS . . . . . 0.41 ' CD ' ' O ' ' A' ' 65' ' ' LYS . 22.2 mttm -56.14 -34.41 66.1 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.542 1.152 . . . . 0.0 109.297 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' ILE . . . . . 0.474 ' CG1' ' HA ' ' A' ' 67' ' ' TRP . 35.3 mt -77.94 -52.85 15.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.111 . . . . 0.0 109.304 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ILE . . . . . . . . . . . . . 2.2 mt -48.07 -27.72 1.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' ALA . . . . . . . . . . . . . . . -84.52 -36.27 22.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.146 . . . . 0.0 109.336 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' LYS . . . . . 0.572 ' HG2' ' CZ2' ' A' ' 67' ' ' TRP . 11.3 tptt -66.92 -25.87 66.57 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 109.229 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' VAL . . . . . 0.469 HG23 ' O ' ' A' ' 73' ' ' ILE . 59.0 t -80.53 -33.83 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.305 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' GLU . . . . . . . . . . . . . 1.7 mm-40 -78.09 -27.72 48.56 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 0.0 110.272 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -90.88 22.39 3.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' ALA . . . . . 0.711 ' CB ' HG23 ' A' ' 55' ' ' VAL . . . -122.05 -44.09 2.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' GLN . . . . . . . . . . . . . 54.3 mm-40 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 110.273 179.986 . . . . . . . . 0 0 . 1 stop_ save_